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

• ChemBase ID: 220744
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c([nH]c3c2cccc3)CCN(C(=O)c2cc(c(cc2)OC)OC)C1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C20H20N2O3/c1-24-18-8-7-13(11-19(18)25-2)20(23)22-10-9-17-15(12-22)14-5-3-4-6-16(14)21-17/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: IPKBPJBBKQJLLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276654
• PubChem CID: 4839522

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: 37.78629 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