1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-phenoxyethan-1-one

• ChemBase ID: 220343
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)COc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)COc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-24-15-7-8-18-16(11-15)17-12-22(10-9-19(17)21-18)20(23)13-25-14-5-3-2-4-6-14/h2-8,11,21H,9-10,12-13H2,1H3
• InChIKey: UYBRDGYFXAHRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-phenoxyethanone

Database IDs

• PubChem SID: 164276253
• PubChem CID: 17572165

CALCULATED PROPERTIES

• Acid pKa: 15.763196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3307195
• LogD (pH = 7.4): 2.3307195
• Log P: 2.3307195
• Molar Refractivity: 95.6812 cm^3
• Polarizability: 38.00742 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds