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

• ChemBase ID: 186537
• Molecular Formular: C14H12N2O2
• Molecular Mass: 240.25728
• Monoisotopic Mass: 240.08987763
• SMILES: c12c([nH]c3c1cccc3)c(nc(c2)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nc(C)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C14H12N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-7,16H,1-2H3
• InChIKey: LIAUJQLOCLVMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242447
• PubChem CID: 5291723

CALCULATED PROPERTIES

• Acid pKa: 12.514563
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1929722
• LogD (pH = 7.4): 2.193896
• Log P: 2.1939108
• Molar Refractivity: 67.5601 cm^3
• Polarizability: 28.384478 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds