1-(4-methoxyphenyl)-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole

• ChemBase ID: 122295
• Molecular Formular: C19H20N2O
• Molecular Mass: 292.3749
• Monoisotopic Mass: 292.15756327
• SMILES: c12[nH]c3c(c1CCNC2c1ccc(cc1)OC)cc(cc3)C
• Canonical SMILES: COc1ccc(cc1)C1NCCc2c1[nH]c1c2cc(cc1)C
• InChI: InChI=1S/C19H20N2O/c1-12-3-8-17-16(11-12)15-9-10-20-18(19(15)21-17)13-4-6-14(22-2)7-5-13/h3-8,11,18,20-21H,9-10H2,1-2H3
• InChIKey: VFUYROFTDOIHPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-(4-methoxyphenyl)-6-methyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole
• Synonyms: 1-(4-methoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

Database IDs

• PubChem SID: 162216648
• PubChem CID: 3967604

CALCULATED PROPERTIES

• Acid pKa: 16.510162
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0516124
• LogD (pH = 7.4): 2.76624
• Log P: 3.7302365
• Molar Refractivity: 89.3668 cm^3
• Polarizability: 35.726357 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true