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

• ChemBase ID: 221440
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O2/c1-24-15-7-8-18-16(12-15)17-13-22(10-9-19(17)21-18)20(23)11-14-5-3-2-4-6-14/h2-8,12,21H,9-11,13H2,1H3
• InChIKey: DLJQSWWHOKZZEP-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-phenylethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-phenylethanone

Database IDs

• PubChem SID: 164277350
• PubChem CID: 4967375

CALCULATED PROPERTIES

• Acid pKa: 15.842881
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6481557
• LogD (pH = 7.4): 2.6481557
• Log P: 2.6481557
• Molar Refractivity: 94.441 cm^3
• Polarizability: 37.352642 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds