N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride

C25H34ClN5O2 — CID 86591896

IUPACN-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
SMILESCl.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CC2CCNCC2)cc2ccccc21
InChIInChI=1S/C25H33N5O2.ClH/c1-30-22-9-5-2-6-18(22)15-23(30)25(32)29-21-8-4-3-7-20(21)24(31)28-19(16-26)14-17-10-12-27-13-11-17;/h2,5-6,9,15,17,19-21,27H,3-4,7-8,10-14H2,1H3,(H,28,31)(H,29,32);1H/t19?,20-,21+;/m1./s1
InChIKeyQEVWDHUVYBWQPU-PYHIZFDUSA-N
MW472.03 g/mol
LogP3.29
Rot. Bonds6

About N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride

N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride (PubChem CID 86591896) has the molecular formula C25H34ClN5O2 and a molecular weight of 472.03 g/mol. Its IUPAC name is N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
PubChem CID86591896
Molecular FormulaC25H34ClN5O2
Molecular Weight472.03 g/mol
Exact Mass471.24
IUPAC NameN-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
SMILESCl.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CC2CCNCC2)cc2ccccc21
InChIInChI=1S/C25H33N5O2.ClH/c1-30-22-9-5-2-6-18(22)15-23(30)25(32)29-21-8-4-3-7-20(21)24(31)28-19(16-26)14-17-10-12-27-13-11-17;/h2,5-6,9,15,17,19-21,27H,3-4,7-8,10-14H2,1H3,(H,28,31)(H,29,32);1H/t19?,20-,21+;/m1./s1
InChIKeyQEVWDHUVYBWQPU-PYHIZFDUSA-N
XLogP3.29
TPSA98.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.03
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427
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-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 20740215
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-6-hydroxy-1-methylindole-2-carboxamide
CID 23510041
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-oxopentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808286
2-[(1-methylindole-2-carbonyl)amino]cycloheptane-1-carboxylic acid
CID 23510298
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
N-[(1S,2R)-2-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 58808394
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
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-[(3-hydrazinylidene-6-methyl-2-oxoheptan-4-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 140525731

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride?
The IUPAC name of N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride (CID 86591896) is N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride is Cl.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CC2CCNCC2)cc2ccccc21.
What is the InChIKey of N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride?
The InChIKey is QEVWDHUVYBWQPU-PYHIZFDUSA-N. The full InChI is InChI=1S/C25H33N5O2.ClH/c1-30-22-9-5-2-6-18(22)15-23(30)25(32)29-21-8-4-3-7-20(21)24(31)28-19(16-26)14-17-10-12-27-13-11-17;/h2,5-6,9,15,17,19-21,27H,3-4,7-8,10-14H2,1H3,(H,28,31)(H,29,32);1H/t19?,20-,21+;/m1./s1.
What are the key properties of N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride?
N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride has a molecular weight of 472.03 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[(1-cyano-2-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride is sourced from PubChem (CID 86591896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).