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

• ChemBase ID: 221382
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c12c([nH]c3c2cccc3)CCN(C1)C(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CC(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-19-8-7-14(11-20(19)26-2)12-21(24)23-10-9-18-16(13-23)15-5-3-4-6-17(15)22-18/h3-8,11,22H,9-10,12-13H2,1-2H3
• InChIKey: FQKJWUUGSAWOKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277292
• PubChem CID: 41267728

CALCULATED PROPERTIES

• Acid pKa: 15.514251
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4904842
• LogD (pH = 7.4): 2.4904845
• Log P: 2.4904845
• Molar Refractivity: 100.9042 cm^3
• Polarizability: 39.85044 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