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

• ChemBase ID: 304445
• Molecular Formular: C14H12N2O3
• Molecular Mass: 256.25668
• Monoisotopic Mass: 256.08479225
• SMILES: c1ccc2c(c1)c1c([nH]2)c(ncc1OC)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(c2c1[nH]c1c2cccc1)OC
• InChI: InChI=1S/C14H12N2O3/c1-18-10-7-15-13(14(17)19-2)12-11(10)8-5-3-4-6-9(8)16-12/h3-7,16H,1-2H3
• InChIKey: WNNUGSXDGKSRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-9H-pyrido[3,4-b]indole-1-carboxylate
• IUPAC Traditional name: methyl 4-methoxy-9H-pyrido[3,4-b]indole-1-carboxylate
• Synonyms: 4-Methoxy-1-methoxycarbonyl-β-carboline

Database IDs

• CAS Number: 60807-25-2

CALCULATED PROPERTIES

• Acid pKa: 9.955749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9047452
• LogD (pH = 7.4): 1.9038097
• Log P: 1.9048693
• Molar Refractivity: 69.4318 cm^3
• Polarizability: 29.11801 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder