3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide

C33H40ClN5O3 — CID 90711974

IUPAC3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C)C(=O)C1CCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)C(NC(=O)c2ccc(C3(CN4CCCC4)CC3)cc2)C1
InChIInChI=1S/C33H40ClN5O3/c1-38(2)32(42)23-8-12-27(36-31(41)22-7-11-25-26(34)19-35-28(25)17-22)29(18-23)37-30(40)21-5-9-24(10-6-21)33(13-14-33)20-39-15-3-4-16-39/h5-7,9-11,17,19,23,27,29,35H,3-4,8,12-16,18,20H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyBOASVFJBWYBCSH-UHFFFAOYSA-N
MW590.17 g/mol
LogP4.73
Rot. Bonds8

About 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide

3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (PubChem CID 90711974) has the molecular formula C33H40ClN5O3 and a molecular weight of 590.17 g/mol. Its IUPAC name is 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
PubChem CID90711974
Molecular FormulaC33H40ClN5O3
Molecular Weight590.17 g/mol
Exact Mass589.28
IUPAC Name3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
SMILESCN(C)C(=O)C1CCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)C(NC(=O)c2ccc(C3(CN4CCCC4)CC3)cc2)C1
InChIInChI=1S/C33H40ClN5O3/c1-38(2)32(42)23-8-12-27(36-31(41)22-7-11-25-26(34)19-35-28(25)17-22)29(18-23)37-30(40)21-5-9-24(10-6-21)33(13-14-33)20-39-15-3-4-16-39/h5-7,9-11,17,19,23,27,29,35H,3-4,8,12-16,18,20H2,1-2H3,(H,36,41)(H,37,40)
InChIKeyBOASVFJBWYBCSH-UHFFFAOYSA-N
XLogP4.73
TPSA97.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.17
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[1-[[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]methyl]cyclopentyl]-1H-indole-6-carboxamide
CID 11214541
3-chloro-N-[(1S,2R)-2-[[4-[methyl-(2-pyrrolidin-1-ylacetyl)amino]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 58714368
N-(2-aminocyclohexyl)-4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzamide
CID 69440556
3-chloro-N-[2-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]cyclopentyl]-1H-indole-6-carboxamide
CID 11641494
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-[3-[[4-(2-oxopiperidin-1-yl)benzoyl]amino]piperidin-4-yl]-1H-indole-6-carboxamide
CID 11598427
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,2S)-2-[[4-(3-oxomorpholin-4-yl)benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide
CID 11202747
3-chloro-N-piperidin-4-yl-1H-indole-6-carboxamide
CID 18453185
5-chloro-N-[2-[[4-[1-[2-(dimethylamino)ethyl]cyclopropyl]benzoyl]amino]-4-(dimethylcarbamoyl)cyclopentyl]thiophene-2-carboxamide
CID 91140762
3-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]oxane-2-carboxamide
CID 173179790
4-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]oxane-2-carboxamide
CID 173179783

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The IUPAC name of 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide (CID 90711974) is 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The canonical SMILES for 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is CN(C)C(=O)C1CCC(NC(=O)c2ccc3c(Cl)c[nH]c3c2)C(NC(=O)c2ccc(C3(CN4CCCC4)CC3)cc2)C1.
What is the InChIKey of 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
The InChIKey is BOASVFJBWYBCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O3/c1-38(2)32(42)23-8-12-27(36-31(41)22-7-11-25-26(34)19-35-28(25)17-22)29(18-23)37-30(40)21-5-9-24(10-6-21)33(13-14-33)20-39-15-3-4-16-39/h5-7,9-11,17,19,23,27,29,35H,3-4,8,12-16,18,20H2,1-2H3,(H,36,41)(H,37,40).
What are the key properties of 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide?
3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide has a molecular weight of 590.17 g/mol, XLogP of 4.73, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(dimethylcarbamoyl)-2-[[4-[1-(pyrrolidin-1-ylmethyl)cyclopropyl]benzoyl]amino]cyclohexyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 90711974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).