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

• ChemBase ID: 183068
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• 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/C14H16N2O2/c1-8-13-10(7-12(15-8)14(17)18-2)9-5-3-4-6-11(9)16-13/h3-6,8,12,15-16H,7H2,1-2H3
• InChIKey: WZHYQHKXXRMALW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238978
• PubChem CID: 593930

CALCULATED PROPERTIES

• Acid pKa: 15.302471
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6511483
• LogD (pH = 7.4): 1.8396344
• Log P: 1.842655
• Molar Refractivity: 68.5974 cm^3
• Polarizability: 28.147818 Å^3
• Polar Surface Area: 54.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (6:1)
• Classification: Derivatives & analogs of Natural Compounds