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

• ChemBase ID: 211284
• Molecular Formular: C20H20N2O2
• Molecular Mass: 320.385
• Monoisotopic Mass: 320.15247789
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)c1ccc(cc1)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C20H20N2O2/c1-13-3-5-14(6-4-13)20(23)22-10-9-19-17(12-22)16-11-15(24-2)7-8-18(16)21-19/h3-8,11,21H,9-10,12H2,1-2H3
• InChIKey: LFJMPHFRPCMTIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267194
• PubChem CID: 4838012

CALCULATED PROPERTIES

• Acid pKa: 15.842737
• 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: 37.049988 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