N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate

C47H65N7O4 — CID 158063838

IUPACN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCN(C)CC1
InChIInChI=1S/C29H41N5O2.C18H24N2O2/c1-20(2)16-23(18-30)31-28(35)24-9-5-6-10-25(24)32-29(36)27-17-22-8-4-7-11-26(22)34(27)19-21-12-14-33(3)15-13-21;1-3-22-18(21)17-12-15-6-4-5-7-16(15)20(17)13-14-8-10-19(2)11-9-14/h4,7-8,11,17,20-21,23-25H,5-6,9-10,12-16,19H2,1-3H3,(H,31,35)(H,32,36);4-7,12,14H,3,8-11,13H2,1-2H3/t23-,24+,25-;/m0./s1
InChIKeyFKZFJSFMCRLFBK-XFDHIDHYSA-N
MW792.08 g/mol
LogP7.49
Rot. Bonds12

About N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate

N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate (PubChem CID 158063838) has the molecular formula C47H65N7O4 and a molecular weight of 792.08 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate.

Molecular Properties

Compound NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate
PubChem CID158063838
Molecular FormulaC47H65N7O4
Molecular Weight792.08 g/mol
Exact Mass791.51
IUPAC NameN-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCN(C)CC1
InChIInChI=1S/C29H41N5O2.C18H24N2O2/c1-20(2)16-23(18-30)31-28(35)24-9-5-6-10-25(24)32-29(36)27-17-22-8-4-7-11-26(22)34(27)19-21-12-14-33(3)15-13-21;1-3-22-18(21)17-12-15-6-4-5-7-16(15)20(17)13-14-8-10-19(2)11-9-14/h4,7-8,11,17,20-21,23-25H,5-6,9-10,12-16,19H2,1-3H3,(H,31,35)(H,32,36);4-7,12,14H,3,8-11,13H2,1-2H3/t23-,24+,25-;/m0./s1
InChIKeyFKZFJSFMCRLFBK-XFDHIDHYSA-N
XLogP7.49
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.08
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate?
The IUPAC name of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate (CID 158063838) is N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate.
What is the SMILES notation for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate?
The canonical SMILES for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate is CC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.
What is the InChIKey of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate?
The InChIKey is FKZFJSFMCRLFBK-XFDHIDHYSA-N. The full InChI is InChI=1S/C29H41N5O2.C18H24N2O2/c1-20(2)16-23(18-30)31-28(35)24-9-5-6-10-25(24)32-29(36)27-17-22-8-4-7-11-26(22)34(27)19-21-12-14-33(3)15-13-21;1-3-22-18(21)17-12-15-6-4-5-7-16(15)20(17)13-14-8-10-19(2)11-9-14/h4,7-8,11,17,20-21,23-25H,5-6,9-10,12-16,19H2,1-3H3,(H,31,35)(H,32,36);4-7,12,14H,3,8-11,13H2,1-2H3/t23-,24+,25-;/m0./s1.
What are the key properties of N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate?
N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate has a molecular weight of 792.08 g/mol, XLogP of 7.49, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R)-2-[[(1S)-1-cyano-3-methylbutyl]carbamoyl]cyclohexyl]-1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxamide;ethyl 1-[(1-methylpiperidin-4-yl)methyl]indole-2-carboxylate is sourced from PubChem (CID 158063838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).