3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole

C84H72N6O15S4 — CID 158313733

IUPAC3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)O)cc12.CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C)cc12.CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C)cc12.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H13NO5S.2C17H15NO3S.C15H13NO2S.C9H7NO2.C9H9N/c1-11(19)15-10-18(24(22,23)13-5-3-2-4-6-13)16-8-7-12(17(20)21)9-14(15)16;2*1-12-8-9-17-15(10-12)16(13(2)19)11-18(17)22(20,21)14-6-4-3-5-7-14;1-12-7-8-15-13(11-12)9-10-16(15)19(17,18)14-5-3-2-4-6-14;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-2-3-9-8(6-7)4-5-10-9/h2-10H,1H3,(H,20,21);2*3-11H,1-2H3;2-11H,1H3;1-5,10H,(H,11,12);2-6,10H,1H3
InChIKeyGNZMRZCZRZPDAZ-UHFFFAOYSA-N
MW1533.79 g/mol
LogP17.09
Rot. Bonds13

About 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole

3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole (PubChem CID 158313733) has the molecular formula C84H72N6O15S4 and a molecular weight of 1533.79 g/mol. Its IUPAC name is 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole.

Molecular Properties

Compound Name3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole
PubChem CID158313733
Molecular FormulaC84H72N6O15S4
Molecular Weight1533.79 g/mol
Exact Mass1532.39
IUPAC Name3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole
SMILESCC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)O)cc12.CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C)cc12.CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C)cc12.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=C(O)c1ccc2[nH]ccc2c1
InChIInChI=1S/C17H13NO5S.2C17H15NO3S.C15H13NO2S.C9H7NO2.C9H9N/c1-11(19)15-10-18(24(22,23)13-5-3-2-4-6-13)16-8-7-12(17(20)21)9-14(15)16;2*1-12-8-9-17-15(10-12)16(13(2)19)11-18(17)22(20,21)14-6-4-3-5-7-14;1-12-7-8-15-13(11-12)9-10-16(15)19(17,18)14-5-3-2-4-6-14;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-2-3-9-8(6-7)4-5-10-9/h2-10H,1H3,(H,20,21);2*3-11H,1-2H3;2-11H,1H3;1-5,10H,(H,11,12);2-6,10H,1H3
InChIKeyGNZMRZCZRZPDAZ-UHFFFAOYSA-N
XLogP17.09
TPSA313.67 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.79
LogP ≤ 517.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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Related Compounds

N,N-dimethyl-2-[5-(pyrrolidin-1-ylsulfonyl-methyl)-1h-indol-3-yl]-ethanaminium hemi terephthalate monohydrate
CID 129880925
CID 69503532
CID 69503532
3-[2-[[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid;3-[2-[(Z)-[5-(2,3-dihydroindol-1-ylsulfonyl)-2-oxo-1H-indol-3-ylidene]methyl]-6,6-dimethyl-4-oxo-5,7-dihydro-1H-indol-3-yl]propanoic acid
CID 87576666
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;1H-indol-5-ylmethanediol;5-(methylperoxymethyl)-1H-indole
CID 90722680
1-[1-benzyl-5-(dihydroxymethyl)indol-3-yl]ethanone;1-(1-benzyl-5-methylindol-3-yl)ethanone;1-benzyl-5-(methylperoxymethyl)indole;1-[1-benzyl-5-(methylperoxymethyl)indol-3-yl]ethanone;5-(methylperoxymethyl)-1H-indole
CID 91178410
[2-[1-[5-[3-formyl-2-(1H-indole-3-carbonyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-3-(hydroxymethyl)indol-1-yl] 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
CID 146186276
2-[1-(1H-indol-3-yl)ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
CID 146190281
methyl 5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylate
CID 146190282
methyl 2-[1-[4-[(1Z)-buta-1,3-dienyl]-5-methyl-1H-pyrrol-3-yl]ethyl]-5-[3-[3-formyl-5-[3-[1-[3-(hydroxymethyl)-1H-indol-2-yl]ethyl]-1H-indol-5-yl]-1H-indole-2-carbonyl]-1H-indol-5-yl]-1H-indole-3-carboxylate
CID 146190284
2-[1-[5-[[3-formyl-2-[1-(1H-indol-3-yl)ethyl]-1H-indol-5-yl]methyl]-1H-indol-3-yl]ethyl]-5-[3-(1H-indol-2-ylmethyl)-1H-indol-5-yl]-1H-indole-3-carboxylic acid
CID 146190285
5-methyl-1H-indene;2-methyl-3H-indene-5-carboxylic acid;2-methyl-1H-indole;6-methyl-1H-indole;6-methyl-3H-indole;2-methyl-1H-indole-5-carboxylic acid;5-methyl-1H-isoindole;methyl 2-methyl-1H-indole-5-carboxylate
CID 157266905
azane;3-(1H-indol-3-yl)-1H-indole-5-carboxamide;3-(1H-indol-3-yl)-1H-indole-5-carboxylic acid;dihydrate
CID 157348014

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole?
The IUPAC name of 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole (CID 158313733) is 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole.
What is the SMILES notation for 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole?
The canonical SMILES for 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole is CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C(=O)O)cc12.CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C)cc12.CC(=O)c1cn(S(=O)(=O)c2ccccc2)c2ccc(C)cc12.Cc1ccc2[nH]ccc2c1.Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.O=C(O)c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole?
The InChIKey is GNZMRZCZRZPDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO5S.2C17H15NO3S.C15H13NO2S.C9H7NO2.C9H9N/c1-11(19)15-10-18(24(22,23)13-5-3-2-4-6-13)16-8-7-12(17(20)21)9-14(15)16;2*1-12-8-9-17-15(10-12)16(13(2)19)11-18(17)22(20,21)14-6-4-3-5-7-14;1-12-7-8-15-13(11-12)9-10-16(15)19(17,18)14-5-3-2-4-6-14;11-9(12)7-1-2-8-6(5-7)3-4-10-8;1-7-2-3-9-8(6-7)4-5-10-9/h2-10H,1H3,(H,20,21);2*3-11H,1-2H3;2-11H,1H3;1-5,10H,(H,11,12);2-6,10H,1H3.
What are the key properties of 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole?
3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole has a molecular weight of 1533.79 g/mol, XLogP of 17.09, 13 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-1-(benzenesulfonyl)indole-5-carboxylic acid;1-(benzenesulfonyl)-5-methylindole;bis(1-[1-(benzenesulfonyl)-5-methylindol-3-yl]ethanone);1H-indole-5-carboxylic acid;5-methyl-1H-indole is sourced from PubChem (CID 158313733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).