2-[(4-methoxy-3-methylphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 187911
• Molecular Formular: C20H22N2O
• Molecular Mass: 306.40148
• Monoisotopic Mass: 306.17321333
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C20H22N2O/c1-14-11-15(7-8-20(14)23-2)12-22-10-9-17-16-5-3-4-6-18(16)21-19(17)13-22/h3-8,11,21H,9-10,12-13H2,1-2H3
• InChIKey: OTIJHCRYJCWAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxy-3-methylphenyl)methyl]-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 2-[(4-methoxy-3-methylphenyl)methyl]-1H,3H,4H,9H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 164243821
• PubChem CID: 792064

CALCULATED PROPERTIES

• Acid pKa: 16.44792
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8810537
• LogD (pH = 7.4): 3.983318
• Log P: 4.0535173
• Molar Refractivity: 94.9913 cm^3
• Polarizability: 37.577904 Å^3
• Polar Surface Area: 28.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds