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

• ChemBase ID: 182299
• Molecular Formular: C12H12N2
• Molecular Mass: 184.23708
• Monoisotopic Mass: 184.10004839
• SMILES: c12[nH]c3c(c1CCN=C2C)cccc3
• Canonical SMILES: CC1=NCCc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C12H12N2/c1-8-12-10(6-7-13-8)9-4-2-3-5-11(9)14-12/h2-5,14H,6-7H2,1H3
• InChIKey: CWOYLIJQLSNRRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238209
• PubChem CID: 5316718

CALCULATED PROPERTIES

• Acid pKa: 15.035933
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.46909776
• LogD (pH = 7.4): 1.7200444
• Log P: 1.8258826
• Molar Refractivity: 57.6882 cm^3
• Polarizability: 22.884106 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds