N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

C22H28N4O3S — CID 91485427

IUPACN-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CC[S@](C)=O)cc2ccccc21
InChIInChI=1S/C22H28N4O3S/c1-26-19-10-6-3-7-15(19)13-20(26)22(28)25-18-9-5-4-8-17(18)21(27)24-16(14-23)11-12-30(2)29/h3,6-7,10,13,16-18H,4-5,8-9,11-12H2,1-2H3,(H,24,27)(H,25,28)/t16?,17-,18+,30+/m1/s1
InChIKeyKMZIZSAYWUPGQS-NYALSSNBSA-N
MW428.56 g/mol
LogP2.24
Rot. Bonds7

About N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide

N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (PubChem CID 91485427) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
PubChem CID91485427
Molecular FormulaC22H28N4O3S
Molecular Weight428.56 g/mol
Exact Mass428.19
IUPAC NameN-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
SMILESCn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CC[S@](C)=O)cc2ccccc21
InChIInChI=1S/C22H28N4O3S/c1-26-19-10-6-3-7-15(19)13-20(26)22(28)25-18-9-5-4-8-17(18)21(27)24-16(14-23)11-12-30(2)29/h3,6-7,10,13,16-18H,4-5,8-9,11-12H2,1-2H3,(H,24,27)(H,25,28)/t16?,17-,18+,30+/m1/s1
InChIKeyKMZIZSAYWUPGQS-NYALSSNBSA-N
XLogP2.24
TPSA103.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 52.24
H-Bond Donors ≤ 52
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-[[(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-piperidin-4-ylethyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;hydrochloride
CID 86591896
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-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 58808394
1-methyl-N-[(1S,2R)-2-[[(2S)-4-methyl-1-(2-methylanilino)pentan-2-yl]carbamoyl]cyclohexyl]indole-2-carboxamide
CID 58808353
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
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-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The IUPAC name of N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide (CID 91485427) is N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The canonical SMILES for N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CC[S@](C)=O)cc2ccccc21.
What is the InChIKey of N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
The InChIKey is KMZIZSAYWUPGQS-NYALSSNBSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-26-19-10-6-3-7-15(19)13-20(26)22(28)25-18-9-5-4-8-17(18)21(27)24-16(14-23)11-12-30(2)29/h3,6-7,10,13,16-18H,4-5,8-9,11-12H2,1-2H3,(H,24,27)(H,25,28)/t16?,17-,18+,30+/m1/s1.
What are the key properties of N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide?
N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide has a molecular weight of 428.56 g/mol, XLogP of 2.24, 7 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-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 91485427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).