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

C29H35ClN6O — CID 70972837

IUPAC4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
SMILESCCCN1CCN(C2(CNC(=O)c3cn(-c4ncccc4C#N)c4cccc(Cl)c34)CCCCC2)CC1
InChIInChI=1S/C29H35ClN6O/c1-2-14-34-15-17-35(18-16-34)29(11-4-3-5-12-29)21-33-28(37)23-20-36(25-10-6-9-24(30)26(23)25)27-22(19-31)8-7-13-32-27/h6-10,13,20H,2-5,11-12,14-18,21H2,1H3,(H,33,37)
InChIKeyNRDPONZTZQEIAE-UHFFFAOYSA-N
MW519.09 g/mol
LogP5.01
Rot. Bonds7

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

4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide (PubChem CID 70972837) has the molecular formula C29H35ClN6O and a molecular weight of 519.09 g/mol. Its IUPAC name is 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
PubChem CID70972837
Molecular FormulaC29H35ClN6O
Molecular Weight519.09 g/mol
Exact Mass518.26
IUPAC Name4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide
SMILESCCCN1CCN(C2(CNC(=O)c3cn(-c4ncccc4C#N)c4cccc(Cl)c34)CCCCC2)CC1
InChIInChI=1S/C29H35ClN6O/c1-2-14-34-15-17-35(18-16-34)29(11-4-3-5-12-29)21-33-28(37)23-20-36(25-10-6-9-24(30)26(23)25)27-22(19-31)8-7-13-32-27/h6-10,13,20H,2-5,11-12,14-18,21H2,1H3,(H,33,37)
InChIKeyNRDPONZTZQEIAE-UHFFFAOYSA-N
XLogP5.01
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 55.01
H-Bond Donors ≤ 51
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-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide (CID 70972837) is 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide is CCCN1CCN(C2(CNC(=O)c3cn(-c4ncccc4C#N)c4cccc(Cl)c34)CCCCC2)CC1.
What is the InChIKey of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
The InChIKey is NRDPONZTZQEIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN6O/c1-2-14-34-15-17-35(18-16-34)29(11-4-3-5-12-29)21-33-28(37)23-20-36(25-10-6-9-24(30)26(23)25)27-22(19-31)8-7-13-32-27/h6-10,13,20H,2-5,11-12,14-18,21H2,1H3,(H,33,37).
What are the key properties of 4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide?
4-chloro-1-(3-cyano-2-pyridinyl)-N-[[1-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide has a molecular weight of 519.09 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 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-(4-propylpiperazin-1-yl)cyclohexyl]methyl]indole-3-carboxamide is sourced from PubChem (CID 70972837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).