2-butyl-8-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 188050
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c12c(c3c([nH]1)c(ccc3)C)CCN(C2=O)CCCC
• Canonical SMILES: CCCCN1CCc2c(C1=O)[nH]c1c2cccc1C
• InChI: InChI=1S/C16H20N2O/c1-3-4-9-18-10-8-13-12-7-5-6-11(2)14(12)17-15(13)16(18)19/h5-7,17H,3-4,8-10H2,1-2H3
• InChIKey: LDSHEZCKEYDRSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-8-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one
• IUPAC Traditional name: 2-butyl-8-methyl-3H,4H,9H-pyrido[3,4-b]indol-1-one

Database IDs

• PubChem SID: 164243960
• PubChem CID: 1774065

CALCULATED PROPERTIES

• Acid pKa: 12.425781
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.16721
• LogD (pH = 7.4): 3.1672068
• Log P: 3.1672103
• Molar Refractivity: 78.1182 cm^3
• Polarizability: 30.482134 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