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

• ChemBase ID: 304436
• Molecular Formular: C13H10N2O2
• Molecular Mass: 226.2307
• Monoisotopic Mass: 226.07422757
• SMILES: c1ccc2c(c1)c1c([nH]2)c(ncc1)C(=O)OC
• Canonical SMILES: COC(=O)c1nccc2c1[nH]c1c2cccc1
• InChI: InChI=1S/C13H10N2O2/c1-17-13(16)12-11-9(6-7-14-12)8-4-2-3-5-10(8)15-11/h2-7,15H,1H3
• InChIKey: FRNCTTUBAHKEBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 3464-66-2

CALCULATED PROPERTIES

• Acid pKa: 11.461616
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.062168
• LogD (pH = 7.4): 2.0625029
• Log P: 2.0625405
• Molar Refractivity: 62.9686 cm^3
• Polarizability: 26.624105 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder