4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one

C20H23N3O2 — CID 4991801

IUPAC4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one
SMILESCn1cc(C(=O)N2CCCCCC2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C20H23N3O2/c1-21-13-15(19(24)23-11-7-3-4-8-12-23)17-14-9-5-6-10-16(14)22(2)18(17)20(21)25/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyCLHBNSJPVHAVPD-UHFFFAOYSA-N
MW337.42 g/mol
LogP3.05
Rot. Bonds1

About 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one

4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one (PubChem CID 4991801) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one
PubChem CID4991801
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one
SMILESCn1cc(C(=O)N2CCCCCC2)c2c3ccccc3n(C)c2c1=O
InChIInChI=1S/C20H23N3O2/c1-21-13-15(19(24)23-11-7-3-4-8-12-23)17-14-9-5-6-10-16(14)22(2)18(17)20(21)25/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
InChIKeyCLHBNSJPVHAVPD-UHFFFAOYSA-N
XLogP3.05
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one with MolForge

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Related Compounds

4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-2,9-dimethylpyrido[3,4-b]indol-1-one
CID 4625262
(1-methylindol-3-yl)-pyrrolidin-1-ylmethanone
CID 4207786
2-cyclohexyl-4-(4-ethylpiperazine-1-carbonyl)-9-methylpyrido[3,4-b]indol-1-one
CID 20851918
azetidin-1-yl-(1-methylindol-3-yl)methanone
CID 17458441
3-fluoro-9-methyl-2-phenyl-4-(pyrrolidine-1-carbonyl)pyrido[3,4-b]indol-1-one
CID 141164758
4-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-cyclohexyl-9-methylpyrido[3,4-b]indol-1-one
CID 15990451
ethyl 4-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperazine-1-carboxylate
CID 3243588
N-benzyl-N,2,9-trimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 126458147
ethyl 1-[9-methyl-2-(2-methylpropyl)-1-oxopyrido[3,4-b]indole-4-carbonyl]piperidine-4-carboxylate
CID 5322819
N-(4-ethylphenyl)-2,9-dimethyl-1-oxopyrido[3,4-b]indole-4-carboxamide
CID 15994236
1-[4-(1-methylindole-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110805536
4-[4-(5-chloro-2-methylphenyl)piperazine-1-carbonyl]-2-cyclopentyl-9-methylpyrido[3,4-b]indol-1-one
CID 5322962

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one?
The IUPAC name of 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one (CID 4991801) is 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one.
What is the SMILES notation for 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one?
The canonical SMILES for 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one is Cn1cc(C(=O)N2CCCCCC2)c2c3ccccc3n(C)c2c1=O.
What is the InChIKey of 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one?
The InChIKey is CLHBNSJPVHAVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c1-21-13-15(19(24)23-11-7-3-4-8-12-23)17-14-9-5-6-10-16(14)22(2)18(17)20(21)25/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3.
What are the key properties of 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one?
4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one has a molecular weight of 337.42 g/mol, XLogP of 3.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-2,9-dimethylpyrido[3,4-b]indol-1-one is sourced from PubChem (CID 4991801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).