N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide

C31H28N4O3S — CID 155461040

IUPACN-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N4O3S/c1-3-39(37,38)33-27-18-23(26-20-34(2)30-24(26)14-16-32-31(30)36)19-28-25(27)15-17-35(28)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-20,29,33H,3H2,1-2H3,(H,32,36)
InChIKeyGIKDMZZQRCLJSW-UHFFFAOYSA-N
MW536.66 g/mol
LogP5.89
Rot. Bonds7

About N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide

N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide (PubChem CID 155461040) has the molecular formula C31H28N4O3S and a molecular weight of 536.66 g/mol. Its IUPAC name is N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide
PubChem CID155461040
Molecular FormulaC31H28N4O3S
Molecular Weight536.66 g/mol
Exact Mass536.19
IUPAC NameN-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H28N4O3S/c1-3-39(37,38)33-27-18-23(26-20-34(2)30-24(26)14-16-32-31(30)36)19-28-25(27)15-17-35(28)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-20,29,33H,3H2,1-2H3,(H,32,36)
InChIKeyGIKDMZZQRCLJSW-UHFFFAOYSA-N
XLogP5.89
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-Methyl-8-(1-Methyl-2,2-Dioxo-2,3-Dihydro-1h-2lambda~6~,1-Benzothiazol-5-Yl)-1,6-Naphthyridine-2-Carboxamide
CID 118660787
N-{1-[1,1-di(pyridin-2-yl)ethyl]-6-(1-methyl-7-oxo-6,7-dihydro-1H-pyrrolo[2,3-c]pyridin-3-yl)-1H-indol-4-yl}ethanesulfonamide
CID 146036007
3-cyclohexyl-1-[2-(dimethylamino)-2-oxoethyl]-N-ethylsulfonyl-2-phenylindole-6-carboxamide
CID 11283333
N-benzylsulfonyl-3-cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-indole-6-carboxamide
CID 11318934
3-cyclohexyl-N-(2-dimethylaminoethylsulfonyl)-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-indole-6-carboxamide
CID 44441608
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-4-(1,1-dioxo-1,2-thiazolidin-2-yl)-1-ethylindole-6-carboxamide
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2-[5-(Tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
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N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]-4-phenylbenzamide
CID 72704503
8-(2,2-dioxo-1,3-dihydro-2,1-benzothiazol-5-yl)-N-methyl-1,6-naphthyridine-2-carboxamide
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1-Methyl-N-(methylsulfonyl)-3-phenyl-1H-indole-6-carboxamide
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1-Methyl-N-(methylsulfonyl)-3-(p-tolyl)-1H-indole-6-carboxamide
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US10550080, Example 14
CID 132051626

Frequently Asked Questions

What is the IUPAC name of N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide?
The IUPAC name of N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide (CID 155461040) is N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide?
The canonical SMILES for N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide?
The InChIKey is GIKDMZZQRCLJSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O3S/c1-3-39(37,38)33-27-18-23(26-20-34(2)30-24(26)14-16-32-31(30)36)19-28-25(27)15-17-35(28)29(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-20,29,33H,3H2,1-2H3,(H,32,36).
What are the key properties of N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide?
N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide has a molecular weight of 536.66 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-benzhydryl-6-(1-methyl-7-oxo-6H-pyrrolo[2,3-c]pyridin-3-yl)indol-4-yl]ethanesulfonamide is sourced from PubChem (CID 155461040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).