1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

C24H25N3O — CID 46906358

IUPAC1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H25N3O/c1-3-6-22(28)27-12-11-17-18-13-15(2)9-10-21(18)26-23(17)24(27)19-14-25-20-8-5-4-7-16(19)20/h4-5,7-10,13-14,24-26H,3,6,11-12H2,1-2H3
InChIKeyCHMVOPXQGXZRQW-UHFFFAOYSA-N
MW371.48 g/mol
LogP5.23
Rot. Bonds3

About 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one

1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (PubChem CID 46906358) has the molecular formula C24H25N3O and a molecular weight of 371.48 g/mol. Its IUPAC name is 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
PubChem CID46906358
Molecular FormulaC24H25N3O
Molecular Weight371.48 g/mol
Exact Mass371.20
IUPAC Name1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12
InChIInChI=1S/C24H25N3O/c1-3-6-22(28)27-12-11-17-18-13-15(2)9-10-21(18)26-23(17)24(27)19-14-25-20-8-5-4-7-16(19)20/h4-5,7-10,13-14,24-26H,3,6,11-12H2,1-2H3
InChIKeyCHMVOPXQGXZRQW-UHFFFAOYSA-N
XLogP5.23
TPSA51.89 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The IUPAC name of 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one (CID 46906358) is 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one.
What is the SMILES notation for 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The canonical SMILES for 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is CCCC(=O)N1CCc2c([nH]c3ccc(C)cc23)C1c1c[nH]c2ccccc12.
What is the InChIKey of 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
The InChIKey is CHMVOPXQGXZRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O/c1-3-6-22(28)27-12-11-17-18-13-15(2)9-10-21(18)26-23(17)24(27)19-14-25-20-8-5-4-7-16(19)20/h4-5,7-10,13-14,24-26H,3,6,11-12H2,1-2H3.
What are the key properties of 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one?
1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one has a molecular weight of 371.48 g/mol, XLogP of 5.23, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1H-indol-3-yl)-6-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one is sourced from PubChem (CID 46906358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).