1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole

• ChemBase ID: 304422
• Molecular Formular: C15H14N2O2
• Molecular Mass: 254.28386
• Monoisotopic Mass: 254.1055277
• SMILES: c1cc(c2c(c1)c1c([nH]2)c(ncc1OC)C=C)OC
• Canonical SMILES: COc1cccc2c1[nH]c1c2c(OC)cnc1C=C
• InChI: InChI=1S/C15H14N2O2/c1-4-10-15-13(12(19-3)8-16-10)9-6-5-7-11(18-2)14(9)17-15/h4-8,17H,1H2,2-3H3
• InChIKey: LDWBTKDUAXOZRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-ethenyl-4,8-dimethoxy-9H-pyrido[3,4-b]indole
• Synonyms: Kumujian G; 8-O-Methylpicrasidine I; Dehydrocrenatidine

Database IDs

• CAS Number: 65236-62-6

CALCULATED PROPERTIES

• Acid pKa: 10.787462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2061033
• LogD (pH = 7.4): 2.5218613
• Log P: 2.528234
• Molar Refractivity: 73.4809 cm^3
• Polarizability: 30.782639 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0