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

• ChemBase ID: 211591
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C2)C(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c1-13-3-8-18-16(11-13)17-12-22(10-9-19(17)21-18)20(23)14-4-6-15(24-2)7-5-14/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: PPQMPFFNUKULCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267501
• PubChem CID: 4838673

CALCULATED PROPERTIES

• Acid pKa: 15.775795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1814113
• LogD (pH = 7.4): 3.1814117
• Log P: 3.1814117
• Molar Refractivity: 95.4308 cm^3
• Polarizability: 37.04866 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds