3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide

C29H34ClN5O3 — CID 58714368

IUPAC3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIInChI=1S/C29H34ClN5O3/c1-34(27(36)18-35-14-4-5-15-35)21-11-8-19(9-12-21)28(37)32-24-6-2-3-7-25(24)33-29(38)20-10-13-22-23(30)17-31-26(22)16-20/h8-13,16-17,24-25,31H,2-7,14-15,18H2,1H3,(H,32,37)(H,33,38)/t24-,25+/m1/s1
InChIKeyCPQSWUKBHUFUMV-RPBOFIJWSA-N
MW536.08 g/mol
LogP4.35
Rot. Bonds7

About 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide

3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (PubChem CID 58714368) has the molecular formula C29H34ClN5O3 and a molecular weight of 536.08 g/mol. Its IUPAC name is 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
PubChem CID58714368
Molecular FormulaC29H34ClN5O3
Molecular Weight536.08 g/mol
Exact Mass535.24
IUPAC Name3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C(=O)CN1CCCC1)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1
InChIInChI=1S/C29H34ClN5O3/c1-34(27(36)18-35-14-4-5-15-35)21-11-8-19(9-12-21)28(37)32-24-6-2-3-7-25(24)33-29(38)20-10-13-22-23(30)17-31-26(22)16-20/h8-13,16-17,24-25,31H,2-7,14-15,18H2,1H3,(H,32,37)(H,33,38)/t24-,25+/m1/s1
InChIKeyCPQSWUKBHUFUMV-RPBOFIJWSA-N
XLogP4.35
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.08
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(8R,8aR)-2-[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]phenyl]-3-oxo-1,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-8-yl]-3-chloro-1H-indole-6-carboxamide
CID 91514049
3-chloro-N-[(1R)-2-[[4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 58896263
3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 90711974
3-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
CID 11641494
3-chloro-N-[(1R,2S)-2-[[4-(3-oxomorpholin-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 11202747
3-chloro-N-[3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]piperidin-4-yl]-1H-indole-6-carboxamide
CID 11598427
3-chloro-N-piperidin-4-yl-1H-indole-6-carboxamide
CID 18453185
3-chloro-N-[(1R,2S)-2-[[4-(2-oxo-1,3-oxazinan-3-yl)phenyl]carbamoyl]cyclohexyl]-1H-indole-6-carboxamide
CID 162120711
N-[(8R,8aS)-1-oxo-2-[4-(2-oxo-1-pyridinyl)phenyl]-3,5,6,7,8,8a-hexahydroimidazo[1,5-a]pyridin-8-yl]-3-chloro-1H-indole-6-carboxamide
CID 90888077
3-chloro-N-[1-[[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]methyl]cyclopentyl]-1H-indole-6-carboxamide
CID 11214541
N-(4-aminophenyl)-N-methyl-2-piperidin-1-ylacetamide
CID 22569644
3-chloro-N-[(4R)-2-[4-[2-[(dimethylamino)methyl]imidazol-1-yl]phenyl]-3-hydroxy-1,1-dioxo-4,5,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyridin-4-yl]-1H-indole-6-carboxamide
CID 91110837

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (CID 58714368) is 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is CN(C(=O)CN1CCCC1)c1ccc(C(=O)N[C@@H]2CCCC[C@@H]2NC(=O)c2ccc3c(Cl)c[nH]c3c2)cc1.
What is the InChIKey of 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The InChIKey is CPQSWUKBHUFUMV-RPBOFIJWSA-N. The full InChI is InChI=1S/C29H34ClN5O3/c1-34(27(36)18-35-14-4-5-15-35)21-11-8-19(9-12-21)28(37)32-24-6-2-3-7-25(24)33-29(38)20-10-13-22-23(30)17-31-26(22)16-20/h8-13,16-17,24-25,31H,2-7,14-15,18H2,1H3,(H,32,37)(H,33,38)/t24-,25+/m1/s1.
What are the key properties of 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide has a molecular weight of 536.08 g/mol, XLogP of 4.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 58714368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).