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

• ChemBase ID: 187845
• Molecular Formular: C19H20N2
• Molecular Mass: 276.3755
• Monoisotopic Mass: 276.16264865
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C19H20N2/c1-14-5-4-6-15(11-14)12-21-10-9-17-16-7-2-3-8-18(16)20-19(17)13-21/h2-8,11,20H,9-10,12-13H2,1H3
• InChIKey: ZMBBOEIGIAUJKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243755
• PubChem CID: 765621

CALCULATED PROPERTIES

• Acid pKa: 16.44792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6734223
• LogD (pH = 7.4): 4.0570292
• Log P: 4.211189
• Molar Refractivity: 88.5281 cm^3
• Polarizability: 35.121376 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds