2-(3,5-dimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 221288
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(cc(c2)OC)OC)C1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O3/c1-24-14-9-13(10-15(11-14)25-2)20(23)22-8-7-19-17(12-22)16-5-3-4-6-18(16)21-19/h3-6,9-11,21H,7-8,12H2,1-2H3
• InChIKey: LJBRUAWPNONLEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 2-(3,5-dimethoxybenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164277198
• PubChem CID: 41267708

CALCULATED PROPERTIES

• Acid pKa: 15.514107
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5103188
• LogD (pH = 7.4): 2.510319
• Log P: 2.510319
• Molar Refractivity: 96.8528 cm^3
• Polarizability: 37.785393 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds