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

• ChemBase ID: 304450
• Molecular Formular: C14H12N2O
• Molecular Mass: 224.25788
• Monoisotopic Mass: 224.09496301
• SMILES: c1ccc2c(c1)c1c([nH]2)c(ncc1OC)C=C
• Canonical SMILES: C=Cc1ncc(c2c1[nH]c1c2cccc1)OC
• InChI: InChI=1S/C14H12N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h3-8,16H,1H2,2H3
• InChIKey: HJVIUZHNRJYUTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-ethenyl-4-methoxy-9H-pyrido[3,4-b]indole
• Synonyms: 4-Methoxy-1-vinyl-β-carboline; Dehydrocrenatine

Database IDs

• CAS Number: 26585-13-7

CALCULATED PROPERTIES

• Acid pKa: 11.8032055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6410923
• LogD (pH = 7.4): 2.685294
• Log P: 2.6859052
• Molar Refractivity: 67.0177 cm^3
• Polarizability: 28.327564 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder