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

• ChemBase ID: 304042
• Molecular Formular: C14H14N2O
• Molecular Mass: 226.27376
• Monoisotopic Mass: 226.11061308
• SMILES: c1ccc2c(c1)c1c([nH]2)c(ncc1OC)CC
• Canonical SMILES: CCc1ncc(c2c1[nH]c1c2cccc1)OC
• InChI: InChI=1S/C14H14N2O/c1-3-10-14-13(12(17-2)8-15-10)9-6-4-5-7-11(9)16-14/h4-8,16H,3H2,1-2H3
• InChIKey: LWWRUTVIAQDHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole
• IUPAC Traditional name: 1-ethyl-4-methoxy-9H-pyrido[3,4-b]indole
• Synonyms: 1-Ethyl-4-methoxy-β-carboline; Crenatine

Database IDs

• CAS Number: 26585-14-8

CALCULATED PROPERTIES

• Acid pKa: 12.160847
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3512924
• LogD (pH = 7.4): 2.5442655
• Log P: 2.547448
• Molar Refractivity: 66.9969 cm^3
• Polarizability: 28.388329 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder