4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one

C29H31ClN4O2 — CID 15990451

IUPAC4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one
SMILESCn1c2ccccc2c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(C3CCCCC3)c(=O)c21
InChIInChI=1S/C29H31ClN4O2/c1-31-25-13-6-5-12-23(25)26-24(19-34(29(36)27(26)31)21-9-3-2-4-10-21)28(35)33-16-14-32(15-17-33)22-11-7-8-20(30)18-22/h5-8,11-13,18-19,21H,2-4,9-10,14-17H2,1H3
InChIKeyYEEXTXXRXUUXTP-UHFFFAOYSA-N
MW503.05 g/mol
LogP5.61
Rot. Bonds3

About 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one (PubChem CID 15990451) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one
PubChem CID15990451
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC Name4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one
SMILESCn1c2ccccc2c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(C3CCCCC3)c(=O)c21
InChIInChI=1S/C29H31ClN4O2/c1-31-25-13-6-5-12-23(25)26-24(19-34(29(36)27(26)31)21-9-3-2-4-10-21)28(35)33-16-14-32(15-17-33)22-11-7-8-20(30)18-22/h5-8,11-13,18-19,21H,2-4,9-10,14-17H2,1H3
InChIKeyYEEXTXXRXUUXTP-UHFFFAOYSA-N
XLogP5.61
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.05
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one with MolForge

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Related Compounds

4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one
CID 5322962
2-cyclohexyl-4-(4-ethylpiperazine-1-carbonyl)-9-methylpyrido[3,4-b]indol-1-one
CID 20851918
4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one
CID 4991801
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
CID 4625262
N-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 20851904
2-cyclohexyl-9-methyl-1-oxo-N-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
CID 20851915
2-cyclopentyl-9-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15997197
2-cyclopentyl-N-(3-ethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15993616
3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-1-methylpyridin-2-one
CID 110692830
2-cyclopentyl-9-methyl-1-oxo-N-[(1-phenylcyclopentyl)methyl]pyrido[3,4-b]indole-4-carboxamide
CID 20851898
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-methylphthalazin-1-one
CID 2683196
[4-(3-chlorophenyl)piperazin-1-yl]-cyclohexylmethanone
CID 798144

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one (CID 15990451) is 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one is Cn1c2ccccc2c2c(C(=O)N3CCN(c4cccc(Cl)c4)CC3)cn(C3CCCCC3)c(=O)c21.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one?
The InChIKey is YEEXTXXRXUUXTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-31-25-13-6-5-12-23(25)26-24(19-34(29(36)27(26)31)21-9-3-2-4-10-21)28(35)33-16-14-32(15-17-33)22-11-7-8-20(30)18-22/h5-8,11-13,18-19,21H,2-4,9-10,14-17H2,1H3.
What are the key properties of 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one?
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one has a molecular weight of 503.05 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 15990451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).