1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one

C24H23N3O — CID 58093343

IUPAC1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one
SMILESCc1ccc(-c2ccn(-c3ccc4c5c([nH]c4c3)CCNCC5)c(=O)c2)cc1
InChIInChI=1S/C24H23N3O/c1-16-2-4-17(5-3-16)18-10-13-27(24(28)14-18)19-6-7-20-21-8-11-25-12-9-22(21)26-23(20)15-19/h2-7,10,13-15,25-26H,8-9,11-12H2,1H3
InChIKeyUFLBHUUIYOINJF-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.98
Rot. Bonds2

About 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one

1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one (PubChem CID 58093343) has the molecular formula C24H23N3O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one.

Molecular Properties

Compound Name1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one
PubChem CID58093343
Molecular FormulaC24H23N3O
Molecular Weight369.47 g/mol
Exact Mass369.18
IUPAC Name1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one
SMILESCc1ccc(-c2ccn(-c3ccc4c5c([nH]c4c3)CCNCC5)c(=O)c2)cc1
InChIInChI=1S/C24H23N3O/c1-16-2-4-17(5-3-16)18-10-13-27(24(28)14-18)19-6-7-20-21-8-11-25-12-9-22(21)26-23(20)15-19/h2-7,10,13-15,25-26H,8-9,11-12H2,1H3
InChIKeyUFLBHUUIYOINJF-UHFFFAOYSA-N
XLogP3.98
TPSA49.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one?
The IUPAC name of 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one (CID 58093343) is 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one.
What is the SMILES notation for 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one?
The canonical SMILES for 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one is Cc1ccc(-c2ccn(-c3ccc4c5c([nH]c4c3)CCNCC5)c(=O)c2)cc1.
What is the InChIKey of 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one?
The InChIKey is UFLBHUUIYOINJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O/c1-16-2-4-17(5-3-16)18-10-13-27(24(28)14-18)19-6-7-20-21-8-11-25-12-9-22(21)26-23(20)15-19/h2-7,10,13-15,25-26H,8-9,11-12H2,1H3.
What are the key properties of 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one?
1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one has a molecular weight of 369.47 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,5,6-hexahydroazepino[4,5-b]indol-8-yl)-4-(4-methylphenyl)pyridin-2-one is sourced from PubChem (CID 58093343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).