9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one

C16H19N3O — CID 54575648

IUPAC9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one
SMILESCc1[nH]ccc2c3ccc(=O)cc3n(CCCCN)c12
InChIInChI=1S/C16H19N3O/c1-11-16-14(6-8-18-11)13-5-4-12(20)10-15(13)19(16)9-3-2-7-17/h4-6,8,10,18H,2-3,7,9,17H2,1H3
InChIKeyFAHLWKCWAUOSJA-UHFFFAOYSA-N
MW269.35 g/mol
LogP2.53
Rot. Bonds4

About 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one

9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one (PubChem CID 54575648) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one.

Molecular Properties

Compound Name9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one
PubChem CID54575648
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one
SMILESCc1[nH]ccc2c3ccc(=O)cc3n(CCCCN)c12
InChIInChI=1S/C16H19N3O/c1-11-16-14(6-8-18-11)13-5-4-12(20)10-15(13)19(16)9-3-2-7-17/h4-6,8,10,18H,2-3,7,9,17H2,1H3
InChIKeyFAHLWKCWAUOSJA-UHFFFAOYSA-N
XLogP2.53
TPSA63.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-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 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one?
The IUPAC name of 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one (CID 54575648) is 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one.
What is the SMILES notation for 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one?
The canonical SMILES for 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one is Cc1[nH]ccc2c3ccc(=O)cc3n(CCCCN)c12.
What is the InChIKey of 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one?
The InChIKey is FAHLWKCWAUOSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-11-16-14(6-8-18-11)13-5-4-12(20)10-15(13)19(16)9-3-2-7-17/h4-6,8,10,18H,2-3,7,9,17H2,1H3.
What are the key properties of 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one?
9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one has a molecular weight of 269.35 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-aminobutyl)-1-methyl-2H-pyrido[3,4-b]indol-7-one is sourced from PubChem (CID 54575648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).