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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride

C64H88ClN9O6 — CID 159141643

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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCNCC1.Cl
InChIInChI=1S/C29H41N5O2.C18H24N2O2.C17H22N2O2.ClH/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;1-2-21-17(20)16-11-14-5-3-4-6-15(14)19(16)12-13-7-9-18-10-8-13;/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;3-6,11,13,18H,2,7-10,12H2,1H3;1H/t23-,24+,25-;;;/m0.../s1
InChIKeyAWDFXEFHJRMSSK-QQZRQUBFSA-N
MW1114.92 g/mol
LogP10.73
Rot. Bonds16

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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride

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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride (PubChem CID 159141643) has the molecular formula C64H88ClN9O6 and a molecular weight of 1114.92 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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride.

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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride
PubChem CID159141643
Molecular FormulaC64H88ClN9O6
Molecular Weight1114.92 g/mol
Exact Mass1113.65
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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride
SMILESCC(C)C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@@H]1NC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCN(C)CC1.CCOC(=O)c1cc2ccccc2n1CC1CCNCC1.Cl
InChIInChI=1S/C29H41N5O2.C18H24N2O2.C17H22N2O2.ClH/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;1-2-21-17(20)16-11-14-5-3-4-6-15(14)19(16)12-13-7-9-18-10-8-13;/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;3-6,11,13,18H,2,7-10,12H2,1H3;1H/t23-,24+,25-;;;/m0.../s1
InChIKeyAWDFXEFHJRMSSK-QQZRQUBFSA-N
XLogP10.73
TPSA167.89 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.92
LogP ≤ 510.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride 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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride?
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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride (CID 159141643) 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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride.
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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride?
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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride 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.CCOC(=O)c1cc2ccccc2n1CC1CCNCC1.Cl.
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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride?
The InChIKey is AWDFXEFHJRMSSK-QQZRQUBFSA-N. The full InChI is InChI=1S/C29H41N5O2.C18H24N2O2.C17H22N2O2.ClH/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;1-2-21-17(20)16-11-14-5-3-4-6-15(14)19(16)12-13-7-9-18-10-8-13;/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;3-6,11,13,18H,2,7-10,12H2,1H3;1H/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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride?
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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride has a molecular weight of 1114.92 g/mol, XLogP of 10.73, 16 rotatable bonds, 3 hydrogen bond donors, and 13 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;ethyl 1-(piperidin-4-ylmethyl)indole-2-carboxylate;hydrochloride is sourced from PubChem (CID 159141643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).