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)

C66H84N12O8 — CID 158118235

IUPACN-[(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)
SMILESCCC[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CCCO)cc2ccccc21.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CCCO)cc2ccccc21
InChIInChI=1S/2C22H28N4O3.C22H28N4O2/c2*1-26-19-11-5-2-7-15(19)13-20(26)22(29)25-18-10-4-3-9-17(18)21(28)24-16(14-23)8-6-12-27;1-3-8-16(14-23)24-21(27)17-10-5-6-11-18(17)25-22(28)20-13-15-9-4-7-12-19(15)26(20)2/h2*2,5,7,11,13,16-18,27H,3-4,6,8-10,12H2,1H3,(H,24,28)(H,25,29);4,7,9,12-13,16-18H,3,5-6,8,10-11H2,1-2H3,(H,24,27)(H,25,28)/t2*16?,17-,18+;16-,17+,18-/m110/s1
InChIKeyFRHAAFWLWFFSAU-FOXQAUEBSA-N
MW1173.47 g/mol
LogP7.77
Rot. Bonds20

About 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)

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) (PubChem CID 158118235) has the molecular formula C66H84N12O8 and a molecular weight of 1173.47 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound NameN-[(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)
PubChem CID158118235
Molecular FormulaC66H84N12O8
Molecular Weight1173.47 g/mol
Exact Mass1172.65
IUPAC NameN-[(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)
SMILESCCC[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CCCO)cc2ccccc21.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CCCO)cc2ccccc21
InChIInChI=1S/2C22H28N4O3.C22H28N4O2/c2*1-26-19-11-5-2-7-15(19)13-20(26)22(29)25-18-10-4-3-9-17(18)21(28)24-16(14-23)8-6-12-27;1-3-8-16(14-23)24-21(27)17-10-5-6-11-18(17)25-22(28)20-13-15-9-4-7-12-19(15)26(20)2/h2*2,5,7,11,13,16-18,27H,3-4,6,8-10,12H2,1H3,(H,24,28)(H,25,29);4,7,9,12-13,16-18H,3,5-6,8,10-11H2,1-2H3,(H,24,27)(H,25,28)/t2*16?,17-,18+;16-,17+,18-/m110/s1
InChIKeyFRHAAFWLWFFSAU-FOXQAUEBSA-N
XLogP7.77
TPSA301.22 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001173.47
LogP ≤ 57.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze 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) with MolForge

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Related Compounds

N-[(1S,2R)-2-[[1-cyano-3-[(S)-methylsulfinyl]propyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 91485427
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-[[1-cyano-2-(2-methyl-4-pyridinyl)ethyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide
CID 20740215
N-[(1S,2R)-2-(2-hydroxyethylcarbamoyl)cyclohexyl]-1-methylindole-2-carboxamide
CID 58808394
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
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-[(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-[[(1S)-1-cyanobutyl]carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide;bis(N-[(1S,2R)-2-[(1-cyano-4-hydroxybutyl)carbamoyl]cyclohexyl]-1-methylindole-2-carboxamide)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCC[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1C.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CCCO)cc2ccccc21.Cn1c(C(=O)N[C@H]2CCCC[C@H]2C(=O)NC(C#N)CCCO)cc2ccccc21.
What is the InChIKey of 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)?
The InChIKey is FRHAAFWLWFFSAU-FOXQAUEBSA-N. The full InChI is InChI=1S/2C22H28N4O3.C22H28N4O2/c2*1-26-19-11-5-2-7-15(19)13-20(26)22(29)25-18-10-4-3-9-17(18)21(28)24-16(14-23)8-6-12-27;1-3-8-16(14-23)24-21(27)17-10-5-6-11-18(17)25-22(28)20-13-15-9-4-7-12-19(15)26(20)2/h2*2,5,7,11,13,16-18,27H,3-4,6,8-10,12H2,1H3,(H,24,28)(H,25,29);4,7,9,12-13,16-18H,3,5-6,8,10-11H2,1-2H3,(H,24,27)(H,25,28)/t2*16?,17-,18+;16-,17+,18-/m110/s1.
What are the key properties of 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)?
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) has a molecular weight of 1173.47 g/mol, XLogP of 7.77, 20 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158118235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).