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

• ChemBase ID: 187684
• Molecular Formular: C18H16Cl2N2
• Molecular Mass: 331.23904
• Monoisotopic Mass: 330.06905388
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)Cc1c(c(Cl)ccc1)Cl
• Canonical SMILES: Clc1cccc(c1Cl)CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C18H16Cl2N2/c19-15-6-3-4-12(18(15)20)10-22-9-8-14-13-5-1-2-7-16(13)21-17(14)11-22/h1-7,21H,8-11H2
• InChIKey: WSIGIAPZQFPQJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243594
• PubChem CID: 791940

CALCULATED PROPERTIES

• Acid pKa: 16.44792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.7197704
• LogD (pH = 7.4): 4.902941
• Log P: 4.9058566
• Molar Refractivity: 93.0965 cm^3
• Polarizability: 36.975056 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds