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Indoles and derivatives

Aromatic bicyclic organic compounds that consists of a benzene ring fused to a pyrrole ring with formula: C₈H₇N.

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1

Thermo Scientific Chemicals Melatonine, 99%

CAS: 73-31-4 Molecular Formula: C13H16N2O2 Molecular Weight (g/mol): 232.28 MDL Number: MFCD00005655 InChI Key: DRLFMBDRBRZALE-UHFFFAOYSA-N Synonym: melatonin,melatonine,n-acetyl-5-methoxytryptamine,circadin,5-methoxy-n-acetyltryptamine,n-2-5-methoxy-1h-indol-3-yl ethyl acetamide,melatol,melatonex,melovine PubChem CID: 896 ChEBI: CHEBI:16796 IUPAC Name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC

PubChem CID 896
CAS 73-31-4
Molecular Weight (g/mol) 232.28
ChEBI CHEBI:16796
MDL Number MFCD00005655
SMILES CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC
Synonym melatonin,melatonine,n-acetyl-5-methoxytryptamine,circadin,5-methoxy-n-acetyltryptamine,n-2-5-methoxy-1h-indol-3-yl ethyl acetamide,melatol,melatonex,melovine
IUPAC Name N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
InChI Key DRLFMBDRBRZALE-UHFFFAOYSA-N
Molecular Formula C13H16N2O2
2

Indomethacin, MP Biomedicals™

CAS: 53-86-1 Molecular Formula: C19H16ClNO4 Molecular Weight (g/mol): 357.79 MDL Number: MFCD00057095 InChI Key: CGIGDMFJXJATDK-UHFFFAOYSA-N Synonym: indomethacin,indometacin,indocin,indometacine,indomethacine,indocid,metindol,amuno,indomethazine,imbrilon PubChem CID: 3715 ChEBI: CHEBI:49662 IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O

PubChem CID 3715
CAS 53-86-1
Molecular Weight (g/mol) 357.79
ChEBI CHEBI:49662
MDL Number MFCD00057095
SMILES CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O
Synonym indomethacin,indometacin,indocin,indometacine,indomethacine,indocid,metindol,amuno,indomethazine,imbrilon
IUPAC Name 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid
InChI Key CGIGDMFJXJATDK-UHFFFAOYSA-N
Molecular Formula C19H16ClNO4
3

Tryptophol, 97%

CAS: 526-55-6 Molecular Formula: C10H11NO Molecular Weight (g/mol): 161.20 MDL Number: MFCD00005659 InChI Key: MBBOMCVGYCRMEA-UHFFFAOYSA-N Synonym: tryptophol,3-2-hydroxyethyl indole,indole-3-ethanol,1h-indole-3-ethanol,2-1h-indol-3-yl ethanol,3-indoleethanol,indoleethanol,3-indolylethanol,indole ethanol,2-3-indolyl ethanol PubChem CID: 10685 ChEBI: CHEBI:17890 SMILES: OCCC1=CNC2=CC=CC=C12

PubChem CID 10685
CAS 526-55-6
Molecular Weight (g/mol) 161.20
ChEBI CHEBI:17890
MDL Number MFCD00005659
SMILES OCCC1=CNC2=CC=CC=C12
Synonym tryptophol,3-2-hydroxyethyl indole,indole-3-ethanol,1h-indole-3-ethanol,2-1h-indol-3-yl ethanol,3-indoleethanol,indoleethanol,3-indolylethanol,indole ethanol,2-3-indolyl ethanol
InChI Key MBBOMCVGYCRMEA-UHFFFAOYSA-N
Molecular Formula C10H11NO
4

[c]-Benzocarbazole, TRC

CAS: 205-25-4 Molecular Formula: C16H11N Molecular Weight (g/mol): 217.27 Synonym: 7H-Benzo(C)Carbazole IUPAC Name: 7H-benzo[c]carbazole SMILES: c1ccc2c(c1)ccc3[nH]c4ccccc4c23

CAS 205-25-4
Molecular Weight (g/mol) 217.27
SMILES c1ccc2c(c1)ccc3[nH]c4ccccc4c23
Synonym 7H-Benzo(C)Carbazole
IUPAC Name 7H-benzo[c]carbazole
Molecular Formula C16H11N
5

5-Methoxy-2-methyl-3-indoleacetic acid, 98%

CAS: 2882-15-7 Molecular Formula: C12H13NO3 Molecular Weight (g/mol): 219.24 MDL Number: MFCD00005618 InChI Key: TXWGINUZLBAKDF-UHFFFAOYSA-N Synonym: 5-methoxy-2-methyl-3-indoleacetic acid,5 miaa,2-5-methoxy-2-methyl-1h-indol-3-yl acetic acid,5-methoxy-2-methyl-1h-indol-3-yl acetic acid,1h-indole-3-acetic acid, 5-methoxy-2-methyl,n-deschlorobenzoyl indomethacin,5-methoxy-2-methylindole-3-acetic acid,5-methoxy-methylindoleacetic acid,deschlorobenzoyl indomethacin,5-methoxy-2-methyl indole acetic acid PubChem CID: 76151 IUPAC Name: 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid SMILES: CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O

PubChem CID 76151
CAS 2882-15-7
Molecular Weight (g/mol) 219.24
MDL Number MFCD00005618
SMILES CC1=C(C2=C(N1)C=CC(=C2)OC)CC(=O)O
Synonym 5-methoxy-2-methyl-3-indoleacetic acid,5 miaa,2-5-methoxy-2-methyl-1h-indol-3-yl acetic acid,5-methoxy-2-methyl-1h-indol-3-yl acetic acid,1h-indole-3-acetic acid, 5-methoxy-2-methyl,n-deschlorobenzoyl indomethacin,5-methoxy-2-methylindole-3-acetic acid,5-methoxy-methylindoleacetic acid,deschlorobenzoyl indomethacin,5-methoxy-2-methyl indole acetic acid
IUPAC Name 2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid
InChI Key TXWGINUZLBAKDF-UHFFFAOYSA-N
Molecular Formula C12H13NO3
6

4-(2,3-Epoxypropoxy)carbazole, TRC

CAS: 51997-51-4 Molecular Formula: C15 H13 N O2 Molecular Weight (g/mol): 239.27 Synonym: 4-(2,3-Epoxypropoxy)carbazole IUPAC Name: 4-(oxiran-2-ylmethoxy)-9H-carbazole SMILES: C(Oc1cccc2[nH]c3ccccc3c12)C4CO4

CAS 51997-51-4
Molecular Weight (g/mol) 239.27
SMILES C(Oc1cccc2[nH]c3ccccc3c12)C4CO4
Synonym 4-(2,3-Epoxypropoxy)carbazole
IUPAC Name 4-(oxiran-2-ylmethoxy)-9H-carbazole
Molecular Formula C15 H13 N O2
7

1H-Indole-3-acetic acid, 98%

CAS: 87-51-4 Molecular Formula: C10H9NO2 Molecular Weight (g/mol): 175.19 MDL Number: MFCD00005636 InChI Key: SEOVTRFCIGRIMH-UHFFFAOYSA-N Synonym: indole-3-acetic acid,3-indoleacetic acid,heteroauxin,indoleacetic acid,1h-indole-3-acetic acid,2-1h-indol-3-yl acetic acid,rhizopin,1h-indol-3-ylacetic acid,indol-3-ylacetic acid,rhizopon a PubChem CID: 802 ChEBI: CHEBI:16411 IUPAC Name: 2-(1H-indol-3-yl)acetic acid SMILES: OC(=O)CC1=CNC2=CC=CC=C12

PubChem CID 802
CAS 87-51-4
Molecular Weight (g/mol) 175.19
ChEBI CHEBI:16411
MDL Number MFCD00005636
SMILES OC(=O)CC1=CNC2=CC=CC=C12
Synonym indole-3-acetic acid,3-indoleacetic acid,heteroauxin,indoleacetic acid,1h-indole-3-acetic acid,2-1h-indol-3-yl acetic acid,rhizopin,1h-indol-3-ylacetic acid,indol-3-ylacetic acid,rhizopon a
IUPAC Name 2-(1H-indol-3-yl)acetic acid
InChI Key SEOVTRFCIGRIMH-UHFFFAOYSA-N
Molecular Formula C10H9NO2
8

7H-Dibenzo[c,g]carbazole, TRC

CAS: 194-59-2 Molecular Formula: C20 H13 N Molecular Weight (g/mol): 267.32 Synonym: 7H-Dibenzo[c,g]carbazole,3,4:5,6-Dibenzocarbazole,7-Aza-7H-dibenzo[c,g]fluorene,NSC 87519 SMILES: c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c23

CAS 194-59-2
Molecular Weight (g/mol) 267.32
SMILES c1ccc2c(c1)ccc3[nH]c4ccc5ccccc5c4c23
Synonym 7H-Dibenzo[c,g]carbazole,3,4:5,6-Dibenzocarbazole,7-Aza-7H-dibenzo[c,g]fluorene,NSC 87519
Molecular Formula C20 H13 N
9

Aminolevulinic Acid Related Compound B, TRC

CAS: 109258-71-1 Molecular Formula: C14H13NO5 Molecular Weight (g/mol): 275 Synonym: Methyl 5-(1,3-dioxoisoindolin-2-yl)-4-oxopentanoate IUPAC Name: methyl 5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoate SMILES: COC(=O)CCC(=O)CN1C(=O)c2ccccc2C1=O

CAS 109258-71-1
Molecular Weight (g/mol) 275
SMILES COC(=O)CCC(=O)CN1C(=O)c2ccccc2C1=O
Synonym Methyl 5-(1,3-dioxoisoindolin-2-yl)-4-oxopentanoate
IUPAC Name methyl 5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoate
Molecular Formula C14H13NO5
10

(1E)-N-Methyl-2-[1-(phenylmethyl)-1H-indol-5-yl]ethenesulfonamide, TRC

CAS: 894351-84-9 Molecular Formula: C18 H18 N2 O2 S Molecular Weight (g/mol): 326.41 IUPAC Name: (E)-2-(1-benzylindol-5-yl)-N-methylethenesulfonamide SMILES: CNS(=O)(=O)\C=C\c1ccc2c(ccn2Cc3ccccc3)c1

CAS 894351-84-9
Molecular Weight (g/mol) 326.41
SMILES CNS(=O)(=O)\C=C\c1ccc2c(ccn2Cc3ccccc3)c1
IUPAC Name (E)-2-(1-benzylindol-5-yl)-N-methylethenesulfonamide
Molecular Formula C18 H18 N2 O2 S
11

O-Desmethyl Indomethacin, TRC

CAS: 2504-32-7 Molecular Formula: C18 H14 Cl N O4 Molecular Weight (g/mol): 343.76 IUPAC Name: 2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid SMILES: Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c3ccc(Cl)cc3

CAS 2504-32-7
Molecular Weight (g/mol) 343.76
SMILES Cc1c(CC(=O)O)c2cc(O)ccc2n1C(=O)c3ccc(Cl)cc3
IUPAC Name 2-[1-(4-chlorobenzoyl)-5-hydroxy-2-methylindol-3-yl]acetic acid
Molecular Formula C18 H14 Cl N O4
14

Mitomycin C, TRC

CAS: 50-07-7 Molecular Formula: C15 H18 N4 O5 Molecular Weight (g/mol): 334.33 Synonym: Mitomycin,[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2' ',3' ':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate,Mitomycin C IUPAC Name: [(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2' ',3' ':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate SMILES: CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N

CAS 50-07-7
Molecular Weight (g/mol) 334.33
SMILES CO[C@]12[C@H]3N[C@H]3CN1C4=C([C@H]2COC(=O)N)C(=O)C(=C(C)C4=O)N
Synonym Mitomycin,[(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2' ',3' ':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate,Mitomycin C
IUPAC Name [(1aS,8S,8aR,8bS)-6-Amino-8a-methoxy-5-methyl-4,7-dioxo-1,1a,2,4,7,8,8a,8b-octahydroazirino[2' ',3' ':3,4]pyrrolo[1,2-a]indol-8-yl]methyl carbamate
Molecular Formula C15 H18 N4 O5
15

Ramatroban, TRC

CAS: 116649-85-5 Molecular Formula: C21 H21 F N2 O4 S Molecular Weight (g/mol): 416.47 Synonym: (3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic Acid,BAY-u 3405,Baynas IUPAC Name: 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid SMILES: OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4

CAS 116649-85-5
Molecular Weight (g/mol) 416.47
SMILES OC(=O)CCn1c2CC[C@H](Cc2c3ccccc13)NS(=O)(=O)c4ccc(F)cc4
Synonym (3R)-3-[[(4-Fluorophenyl)sulfonyl]amino]-1,2,3,4-tetrahydro-9H-carbazole-9-propanoic Acid,BAY-u 3405,Baynas
IUPAC Name 3-[(3R)-3-[(4-fluorophenyl)sulfonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
Molecular Formula C21 H21 F N2 O4 S