8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole

• ChemBase ID: 189961
• Molecular Formular: C12H13ClN2
• Molecular Mass: 220.69802
• Monoisotopic Mass: 220.07672611
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C
• Canonical SMILES: CN1Cc2c(CC1)[nH]c1c2cc(Cl)cc1
• InChI: InChI=1S/C12H13ClN2/c1-15-5-4-12-10(7-15)9-6-8(13)2-3-11(9)14-12/h2-3,6,14H,4-5,7H2,1H3
• InChIKey: KFCWIHUDWIRLEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido[4,3-b]indole
• IUPAC Traditional name: 8-chloro-2-methyl-1H,3H,4H,5H-pyrido[4,3-b]indole

Database IDs

• PubChem SID: 164245871
• PubChem CID: 19615

CALCULATED PROPERTIES

• Acid pKa: 15.801278
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2238472
• LogD (pH = 7.4): 2.2857516
• Log P: 2.3486373
• Molar Refractivity: 63.7895 cm^3
• Polarizability: 25.493452 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds