2-butyl-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 185479
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c12c(c3c([nH]1)ccc(c3)C)CCN(C2=O)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1=O)[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C16H20N2O/c1-3-4-8-18-9-7-12-13-10-11(2)5-6-14(13)17-15(12)16(18)19/h5-6,10,17H,3-4,7-9H2,1-2H3
• InChIKey: FZDYMDQAQKXEES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 2-butyl-6-methyl-3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164241389
• PubChem CID: 2827442

CALCULATED PROPERTIES

• Acid pKa: 12.348464
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.16721
• LogD (pH = 7.4): 3.167206
• Log P: 3.1672103
• Molar Refractivity: 78.1182 cm^3
• Polarizability: 30.480877 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds