2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide

C22H28N4O2 — CID 20732571

IUPAC2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide
SMILESCCCCc1cc2ccc(C(=O)NC3CCCCC3C(=O)NCC#N)cc2[nH]1
InChIInChI=1S/C22H28N4O2/c1-2-3-6-17-13-15-9-10-16(14-20(15)25-17)21(27)26-19-8-5-4-7-18(19)22(28)24-12-11-23/h9-10,13-14,18-19,25H,2-8,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyQOGPZZYJVQVHPP-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.44
Rot. Bonds7

About 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide

2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide (PubChem CID 20732571) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide.

Molecular Properties

Compound Name2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide
PubChem CID20732571
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC Name2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide
SMILESCCCCc1cc2ccc(C(=O)NC3CCCCC3C(=O)NCC#N)cc2[nH]1
InChIInChI=1S/C22H28N4O2/c1-2-3-6-17-13-15-9-10-16(14-20(15)25-17)21(27)26-19-8-5-4-7-18(19)22(28)24-12-11-23/h9-10,13-14,18-19,25H,2-8,12H2,1H3,(H,24,28)(H,26,27)
InChIKeyQOGPZZYJVQVHPP-UHFFFAOYSA-N
XLogP3.44
TPSA97.78 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-5-carboxamide
CID 20740205
3,4-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]benzamide
CID 18417010
2,6-dichloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-4-methoxybenzamide
CID 18417047
5-chloro-N-[(1R,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-2-methoxybenzamide
CID 87983811
2-chloro-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-methylsulfanylbenzamide
CID 18417005
2-(1H-indole-6-carbonylamino)cyclohexane-1-carboxylic acid
CID 22712391
N-[(1S,2R)-2-(cyanomethylcarbamoyl)cyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 11373344
(3-nitrophenyl)methyl N-[(1R,2S)-2-(cyanomethylcarbamoyl)cyclohexyl]carbamate
CID 87984188
4-butyl-N-[2-(hydroxymethyl)cyclohexyl]benzamide
CID 103860544
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
trans-(1S,2S)-2-[[3-(3-methoxypropoxy)benzoyl]amino]cyclohexane-1-carboxylic acid
CID 97324364
[2-[[(1S,2R)-2-[[cyano(cyclopropyl)methyl]carbamoyl]cyclohexyl]carbamoyl]-1H-indol-6-yl]carbamic acid
CID 90755096

Frequently Asked Questions

What is the IUPAC name of 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide?
The IUPAC name of 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide (CID 20732571) is 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide.
What is the SMILES notation for 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide?
The canonical SMILES for 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide is CCCCc1cc2ccc(C(=O)NC3CCCCC3C(=O)NCC#N)cc2[nH]1.
What is the InChIKey of 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide?
The InChIKey is QOGPZZYJVQVHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-2-3-6-17-13-15-9-10-16(14-20(15)25-17)21(27)26-19-8-5-4-7-18(19)22(28)24-12-11-23/h9-10,13-14,18-19,25H,2-8,12H2,1H3,(H,24,28)(H,26,27).
What are the key properties of 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide?
2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.44, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-N-[2-(cyanomethylcarbamoyl)cyclohexyl]-1H-indole-6-carboxamide is sourced from PubChem (CID 20732571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).