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

• ChemBase ID: 203377
• Molecular Formular: C12H14N2
• Molecular Mass: 186.25296
• Monoisotopic Mass: 186.11569846
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2)C
• Canonical SMILES: CN1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C12H14N2/c1-14-7-6-10-9-4-2-3-5-11(9)13-12(10)8-14/h2-5,13H,6-8H2,1H3
• InChIKey: JOFKCNJIUXPJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259287
• PubChem CID: 121896

CALCULATED PROPERTIES

• Acid pKa: 16.448723
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.543452
• LogD (pH = 7.4): 1.8498399
• Log P: 1.9732943
• Molar Refractivity: 58.8743 cm^3
• Polarizability: 23.712475 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds