1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride

C38H57Cl2N7O3 — CID 159479780

IUPAC1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1N.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCCCl.Cl
InChIInChI=1S/C25H33ClN4O2.C13H23N3O.ClH/c1-17(2)14-19(16-27)28-24(31)20-9-4-5-10-21(20)29-25(32)23-15-18-8-3-6-11-22(18)30(23)13-7-12-26;1-9(2)7-10(8-14)16-13(17)11-5-3-4-6-12(11)15;/h3,6,8,11,15,17,19-21H,4-5,7,9-10,12-14H2,1-2H3,(H,28,31)(H,29,32);9-12H,3-7,15H2,1-2H3,(H,16,17);1H/t19-,20+,21-;10-,11+,12-;/m00./s1
InChIKeyINCJGPLLRNYKIR-LIAZGJPMSA-N
MW730.83 g/mol
LogP6.59
Rot. Bonds13

About 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride

1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride (PubChem CID 159479780) has the molecular formula C38H57Cl2N7O3 and a molecular weight of 730.83 g/mol. Its IUPAC name is 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride.

Molecular Properties

Compound Name1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride
PubChem CID159479780
Molecular FormulaC38H57Cl2N7O3
Molecular Weight730.83 g/mol
Exact Mass729.39
IUPAC Name1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1N.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCCCl.Cl
InChIInChI=1S/C25H33ClN4O2.C13H23N3O.ClH/c1-17(2)14-19(16-27)28-24(31)20-9-4-5-10-21(20)29-25(32)23-15-18-8-3-6-11-22(18)30(23)13-7-12-26;1-9(2)7-10(8-14)16-13(17)11-5-3-4-6-12(11)15;/h3,6,8,11,15,17,19-21H,4-5,7,9-10,12-14H2,1-2H3,(H,28,31)(H,29,32);9-12H,3-7,15H2,1-2H3,(H,16,17);1H/t19-,20+,21-;10-,11+,12-;/m00./s1
InChIKeyINCJGPLLRNYKIR-LIAZGJPMSA-N
XLogP6.59
TPSA165.83 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.83
LogP ≤ 56.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride with MolForge

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Related Compounds

6-chloro-N-[2-[(1-cyano-3-methylbutyl)carbamoyl]cyclohexyl]-1-[2-(dimethylamino)ethyl]indole-2-carboxamide
CID 20740306
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
CID 86591896
N-[(1S,2R)-2-[[(1S)-1-cyanobutyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;bis(N-[(1S,2R)-2-[(1-cyano-4-hydroxybutyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide)
CID 158118235
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427
N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 20740215
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808286
N-[2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]-1-(3-morpholin-4-ylpropyl)indole-2-carboxamide
CID 20740381
benzyl 4-(2-bromoethyl)piperidine-1-carboxylate;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[2-(1-methylpiperidin-4-yl)ethyl]indole-2-carboxamide;N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-(2-piperidin-4-ylethyl)indole-2-carboxamide;2-piperidin-4-ylethanol
CID 160627763
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-6-hydroxy-1-methylindole-2-carboxamide
CID 23510041

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride?
The IUPAC name of 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride (CID 159479780) is 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride.
What is the SMILES notation for 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride?
The canonical SMILES for 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1N.CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CCCCl.Cl.
What is the InChIKey of 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride?
The InChIKey is INCJGPLLRNYKIR-LIAZGJPMSA-N. The full InChI is InChI=1S/C25H33ClN4O2.C13H23N3O.ClH/c1-17(2)14-19(16-27)28-24(31)20-9-4-5-10-21(20)29-25(32)23-15-18-8-3-6-11-22(18)30(23)13-7-12-26;1-9(2)7-10(8-14)16-13(17)11-5-3-4-6-12(11)15;/h3,6,8,11,15,17,19-21H,4-5,7,9-10,12-14H2,1-2H3,(H,28,31)(H,29,32);9-12H,3-7,15H2,1-2H3,(H,16,17);1H/t19-,20+,21-;10-,11+,12-;/m00./s1.
What are the key properties of 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride?
1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride has a molecular weight of 730.83 g/mol, XLogP of 6.59, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloropropyl)-N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]indole-2-carboxamide;cis-(1R,2S)-2-amino-N-[(1S)-1-cyano-3-methylbutyl]cyclohexane-1-carboxamide;hydrochloride is sourced from PubChem (CID 159479780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).