6-(benzyloxy)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-1-one

• ChemBase ID: 184720
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c12[nH]c3c(c1CCNC2=O)cc(OCc1ccccc1)cc3
• Canonical SMILES: O=C1NCCc2c1[nH]c1c2cc(cc1)OCc1ccccc1
• InChI: InChI=1S/C18H16N2O2/c21-18-17-14(8-9-19-18)15-10-13(6-7-16(15)20-17)22-11-12-4-2-1-3-5-12/h1-7,10,20H,8-9,11H2,(H,19,21)
• InChIKey: GFULUZWYBKHEKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240630
• PubChem CID: 563298

CALCULATED PROPERTIES

• Acid pKa: 12.439208
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6730156
• LogD (pH = 7.4): 2.6730123
• Log P: 2.6730156
• Molar Refractivity: 85.3825 cm^3
• Polarizability: 33.44605 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds