1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-1-one

• ChemBase ID: 220974
• Molecular Formular: C16H20N2O
• Molecular Mass: 256.3428
• Monoisotopic Mass: 256.15756327
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)CCCC
• Canonical SMILES: CCCCC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C16H20N2O/c1-2-3-8-16(19)18-10-9-15-13(11-18)12-6-4-5-7-14(12)17-15/h4-7,17H,2-3,8-11H2,1H3
• InChIKey: HBAFVLJXEWDXDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-1-one
• IUPAC Traditional name: 1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pentan-1-one

Database IDs

• PubChem SID: 164276884
• PubChem CID: 18138703

CALCULATED PROPERTIES

• Acid pKa: 15.514254
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5611594
• LogD (pH = 7.4): 2.5611603
• Log P: 2.5611603
• Molar Refractivity: 77.0848 cm^3
• Polarizability: 30.776081 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