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

• ChemBase ID: 190140
• Molecular Formular: C13H14N2O2
• Molecular Mass: 230.26246
• Monoisotopic Mass: 230.1055277
• SMILES: c12c([nH]c3c1cccc3)CNC(C2)C(=O)OC
• Canonical SMILES: COC(=O)C1NCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C13H14N2O2/c1-17-13(16)11-6-9-8-4-2-3-5-10(8)15-12(9)7-14-11/h2-5,11,14-15H,6-7H2,1H3
• InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246050
• PubChem CID: 177728

CALCULATED PROPERTIES

• Acid pKa: 15.374862
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2640908
• LogD (pH = 7.4): 1.4236146
• Log P: 1.4260799
• Molar Refractivity: 64.1786 cm^3
• Polarizability: 26.303053 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds