4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide

C27H31ClN6O — CID 69084885

IUPAC4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide
SMILESC[C@H]1CN(C2(CNC(=O)c3cn(-c4ncccc4C#N)c4cccc(Cl)c34)CCCCC2)CCN1
InChIInChI=1S/C27H31ClN6O/c1-19-16-33(14-13-30-19)27(10-3-2-4-11-27)18-32-26(35)21-17-34(23-9-5-8-22(28)24(21)23)25-20(15-29)7-6-12-31-25/h5-9,12,17,19,30H,2-4,10-11,13-14,16,18H2,1H3,(H,32,35)/t19-/m0/s1
InChIKeyBFQNDQZECUHWLI-IBGZPJMESA-N
MW491.04 g/mol
LogP4.28
Rot. Bonds5

About 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide

4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide (PubChem CID 69084885) has the molecular formula C27H31ClN6O and a molecular weight of 491.04 g/mol. Its IUPAC name is 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide
PubChem CID69084885
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide
SMILESC[C@H]1CN(C2(CNC(=O)c3cn(-c4ncccc4C#N)c4cccc(Cl)c34)CCCCC2)CCN1
InChIInChI=1S/C27H31ClN6O/c1-19-16-33(14-13-30-19)27(10-3-2-4-11-27)18-32-26(35)21-17-34(23-9-5-8-22(28)24(21)23)25-20(15-29)7-6-12-31-25/h5-9,12,17,19,30H,2-4,10-11,13-14,16,18H2,1H3,(H,32,35)/t19-/m0/s1
InChIKeyBFQNDQZECUHWLI-IBGZPJMESA-N
XLogP4.28
TPSA85.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.04
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide (CID 69084885) is 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide is C[C@H]1CN(C2(CNC(=O)c3cn(-c4ncccc4C#N)c4cccc(Cl)c34)CCCCC2)CCN1.
What is the InChIKey of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
The InChIKey is BFQNDQZECUHWLI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31ClN6O/c1-19-16-33(14-13-30-19)27(10-3-2-4-11-27)18-32-26(35)21-17-34(23-9-5-8-22(28)24(21)23)25-20(15-29)7-6-12-31-25/h5-9,12,17,19,30H,2-4,10-11,13-14,16,18H2,1H3,(H,32,35)/t19-/m0/s1.
What are the key properties of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide has a molecular weight of 491.04 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 69084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).