2-(4-methoxyphenyl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 210958
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c1-24-15-8-6-14(7-9-15)12-20(23)22-11-10-19-17(13-22)16-4-2-3-5-18(16)21-19/h2-9,21H,10-13H2,1H3
• InChIKey: XSDJRAZYDWBMQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-1-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-1-{1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164266868
• PubChem CID: 4837210

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• 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: 37.352676 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