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

• ChemBase ID: 185872
• Molecular Formular: C18H14N2
• Molecular Mass: 258.31716
• Monoisotopic Mass: 258.11569846
• SMILES: c12[nH]c3c(c1ccnc2c1ccc(cc1)C)cccc3
• Canonical SMILES: Cc1ccc(cc1)c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C18H14N2/c1-12-6-8-13(9-7-12)17-18-15(10-11-19-17)14-4-2-3-5-16(14)20-18/h2-11,20H,1H3
• InChIKey: GGJSVCXTVPWRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241782
• PubChem CID: 929173

CALCULATED PROPERTIES

• Acid pKa: 13.180685
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.347207
• LogD (pH = 7.4): 4.4187107
• Log P: 4.41971
• Molar Refractivity: 81.1207 cm^3
• Polarizability: 35.252026 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds