8-methoxy-2-(2-methoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 220686
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C(=O)c1c(OC)cccc1)C2
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccccc1OC
• InChI: InChI=1S/C20H20N2O3/c1-24-13-7-8-17-15(11-13)16-12-22(10-9-18(16)21-17)20(23)14-5-3-4-6-19(14)25-2/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: PTDDPJKZRUPUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-(2-methoxybenzoyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-methoxy-2-(2-methoxybenzoyl)-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164276596
• PubChem CID: 4965893

CALCULATED PROPERTIES

• Acid pKa: 15.842736
• 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: 37.78654 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