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

• ChemBase ID: 187751
• Molecular Formular: C18H16Cl2N2
• Molecular Mass: 331.23904
• Monoisotopic Mass: 330.06905388
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H16Cl2N2/c19-15-6-5-12(9-16(15)20)10-22-8-7-14-13-3-1-2-4-17(13)21-18(14)11-22/h1-6,9,21H,7-8,10-11H2
• InChIKey: MIKNQTKUGWCJQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243661
• PubChem CID: 766190

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7202687
• LogD (pH = 7.4): 4.902951
• Log P: 4.9058566
• Molar Refractivity: 93.0965 cm^3
• Polarizability: 36.970825 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.44792

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds