1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one

• ChemBase ID: 221519
• Molecular Formular: C14H16N2O2
• Molecular Mass: 244.28904
• Monoisotopic Mass: 244.12117776
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)C
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)C
• InChI: InChI=1S/C14H16N2O2/c1-9(17)16-6-5-14-12(8-16)11-7-10(18-2)3-4-13(11)15-14/h3-4,7,15H,5-6,8H2,1-2H3
• InChIKey: CTOQTKICLRDBJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethan-1-one
• IUPAC Traditional name: 1-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}ethanone

Database IDs

• PubChem SID: 164277429
• PubChem CID: 29147548

CALCULATED PROPERTIES

• Acid pKa: 15.842885
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81381565
• LogD (pH = 7.4): 0.81381583
• Log P: 0.81381583
• Molar Refractivity: 69.7191 cm^3
• Polarizability: 27.73201 Å^3
• Polar Surface Area: 45.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds