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

• ChemBase ID: 213575
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c([nH]c3c1cc(cc3)C)CCN(C(=O)c1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCc2c(C1)c1cc(C)ccc1[nH]2
• InChI: InChI=1S/C20H20N2O2/c1-13-6-7-18-16(10-13)17-12-22(9-8-19(17)21-18)20(23)14-4-3-5-15(11-14)24-2/h3-7,10-11,21H,8-9,12H2,1-2H3
• InChIKey: PGFRETSCMRTSHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269485
• PubChem CID: 4868493

CALCULATED PROPERTIES

• Acid pKa: 15.775795
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1814115
• LogD (pH = 7.4): 3.1814117
• Log P: 3.1814117
• Molar Refractivity: 95.4308 cm^3
• Polarizability: 37.049297 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