4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one

C29H31ClN4O2 — CID 5322962

IUPAC4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1
InChIInChI=1S/C29H31ClN4O2/c1-19-11-12-20(30)17-25(19)32-13-15-33(16-14-32)28(35)23-18-34(21-7-3-4-8-21)29(36)27-26(23)22-9-5-6-10-24(22)31(27)2/h5-6,9-12,17-18,21H,3-4,7-8,13-16H2,1-2H3
InChIKeyINKPDSJXZYNQOT-UHFFFAOYSA-N
MW503.05 g/mol
LogP5.53
Rot. Bonds3

About 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one

4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one (PubChem CID 5322962) has the molecular formula C29H31ClN4O2 and a molecular weight of 503.05 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one
PubChem CID5322962
Molecular FormulaC29H31ClN4O2
Molecular Weight503.05 g/mol
Exact Mass502.21
IUPAC Name4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1
InChIInChI=1S/C29H31ClN4O2/c1-19-11-12-20(30)17-25(19)32-13-15-33(16-14-32)28(35)23-18-34(21-7-3-4-8-21)29(36)27-26(23)22-9-5-6-10-24(22)31(27)2/h5-6,9-12,17-18,21H,3-4,7-8,13-16H2,1-2H3
InChIKeyINKPDSJXZYNQOT-UHFFFAOYSA-N
XLogP5.53
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 ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one with MolForge

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Related Compounds

4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one
CID 15990451
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
2-cyclopentyl-9-methyl-N-[3-(4-methylpiperidin-1-yl)propyl]-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15997197
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-9-methyl-2-(2-methylpropyl)pyrido[3,4-b]indol-1-one
CID 5322859
N-(3-chloro-4-methoxyphenyl)-2-cyclohexyl-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 20851904
2-cyclopentyl-N-(3-ethoxypropyl)-9-methyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15993616
4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
CID 4625262
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 967184
2-cyclohexyl-9-methyl-1-oxo-N-(pyridin-2-ylmethyl)pyrido[3,4-b]indole-4-carboxamide
CID 20851915
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 2097236
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-ethyl-6,7-dimethoxyisoquinolin-1-one
CID 15996575

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one?
The IUPAC name of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one (CID 5322962) is 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one is Cc1ccc(Cl)cc1N1CCN(C(=O)c2cn(C3CCCC3)c(=O)c3c2c2ccccc2n3C)CC1.
What is the InChIKey of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one?
The InChIKey is INKPDSJXZYNQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN4O2/c1-19-11-12-20(30)17-25(19)32-13-15-33(16-14-32)28(35)23-18-34(21-7-3-4-8-21)29(36)27-26(23)22-9-5-6-10-24(22)31(27)2/h5-6,9-12,17-18,21H,3-4,7-8,13-16H2,1-2H3.
What are the key properties of 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one?
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one has a molecular weight of 503.05 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 5322962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).