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

C27H31ClN6O — CID 70972875

IUPAC4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-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-/m1/s1
InChIKeyBFQNDQZECUHWLI-LJQANCHMSA-N
MW491.04 g/mol
LogP4.28
Rot. Bonds5

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

4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide (PubChem CID 70972875) 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-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide
PubChem CID70972875
Molecular FormulaC27H31ClN6O
Molecular Weight491.04 g/mol
Exact Mass490.22
IUPAC Name4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-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-/m1/s1
InChIKeyBFQNDQZECUHWLI-LJQANCHMSA-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

Analyze 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide with MolForge

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Related Compounds

4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3S)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide
CID 69084885
4-chloro-N-[[1-[(3R)-3-methylpiperazin-1-yl]cycloheptyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
CID 70972844
4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
CID 70972837
4-chloro-N-[[1-[(3S)-3-(propan-2-ylamino)piperidin-1-yl]cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
CID 69082166
1-(3-aminopyrazin-2-yl)-4-chloro-N-[[1-(4-ethylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
CID 70972796
4-chloro-N-[[1-(4-propan-2-ylpiperazin-1-yl)cyclohexyl]methyl]-1-pyrimidin-2-ylindole-3-carboxamide
CID 69012384
4-chloro-1-[N-[(1E)-2-fluorobuta-1,3-dienyl]-C-methylcarbonimidoyl]-N-[[1-(3-methylpiperazin-1-yl)cyclohexyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 143857532
1-(3-cyano-2-pyridinyl)-N-[(3E)-3-ethenyl-2-piperidin-1-ylhexa-3,5-dienyl]-4-methylindole-3-carboxamide
CID 88848680
2-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 58826334
4-chloro-1-(oxetan-3-yl)-N-[[1-(4-phenylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
CID 121393311
4-chloro-N-[(1-hydroxycyclohexyl)methyl]-1-(oxetan-3-yl)indole-3-carboxamide
CID 121407315
N-[[1-(4-chlorophenyl)cyclohexyl]methyl]-4-methyl-1-pyrimidin-2-ylindole-3-carboxamide
CID 25190235

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide (CID 70972875) is 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-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-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
The InChIKey is BFQNDQZECUHWLI-LJQANCHMSA-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-/m1/s1.
What are the key properties of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide?
4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-[(3R)-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-[(3R)-3-methylpiperazin-1-yl]cyclohexyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 70972875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).