N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

C26H29N5O2 — CID 20740215

IUPACN-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCc1cc(CC(C#N)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2C)ccn1
InChIInChI=1S/C26H29N5O2/c1-17-13-18(11-12-28-17)14-20(16-27)29-25(32)21-8-4-5-9-22(21)30-26(33)24-15-19-7-3-6-10-23(19)31(24)2/h3,6-7,10-13,15,20-22H,4-5,8-9,14H2,1-2H3,(H,29,32)(H,30,33)/t20?,21-,22+/m1/s1
InChIKeyKWEHTFYGHZLWJX-PDQYLBCOSA-N
MW443.55 g/mol
LogP3.42
Rot. Bonds6

About N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (PubChem CID 20740215) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
PubChem CID20740215
Molecular FormulaC26H29N5O2
Molecular Weight443.55 g/mol
Exact Mass443.23
IUPAC NameN-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCc1cc(CC(C#N)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2C)ccn1
InChIInChI=1S/C26H29N5O2/c1-17-13-18(11-12-28-17)14-20(16-27)29-25(32)21-8-4-5-9-22(21)30-26(33)24-15-19-7-3-6-10-23(19)31(24)2/h3,6-7,10-13,15,20-22H,4-5,8-9,14H2,1-2H3,(H,29,32)(H,30,33)/t20?,21-,22+/m1/s1
InChIKeyKWEHTFYGHZLWJX-PDQYLBCOSA-N
XLogP3.42
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide with MolForge

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Related Compounds

N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 23510236
N-[2-[(1-cyano-2-phenylethyl)carbamoyl]cyclohexyl]-6-hydroxy-1-methylindole-2-carboxamide
CID 23510041
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-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
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
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-(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
N-[(1S,2R)-2-[(1-hydroxyimino-4-methylpentan-2-yl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 87733242
1-methyl-N-[(1S,2R)-2-[[4-methyl-1-(4-phenylbutylamino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808390

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (CID 20740215) is N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is Cc1cc(CC(C#N)NC(=O)[C@@H]2CCCC[C@@H]2NC(=O)c2cc3ccccc3n2C)ccn1.
What is the InChIKey of N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The InChIKey is KWEHTFYGHZLWJX-PDQYLBCOSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-17-13-18(11-12-28-17)14-20(16-27)29-25(32)21-8-4-5-9-22(21)30-26(33)24-15-19-7-3-6-10-23(19)31(24)2/h3,6-7,10-13,15,20-22H,4-5,8-9,14H2,1-2H3,(H,29,32)(H,30,33)/t20?,21-,22+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide has a molecular weight of 443.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 20740215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).