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

• ChemBase ID: 221863
• Molecular Formular: C15H18N2O3
• Molecular Mass: 274.31502
• Monoisotopic Mass: 274.13174245
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)COC
• Canonical SMILES: COCC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C15H18N2O3/c1-19-9-15(18)17-6-5-14-12(8-17)11-7-10(20-2)3-4-13(11)16-14/h3-4,7,16H,5-6,8-9H2,1-2H3
• InChIKey: LNQAFIYYQSROOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277773
• PubChem CID: 29148457

CALCULATED PROPERTIES

• Acid pKa: 15.842817
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6396943
• LogD (pH = 7.4): 0.6396943
• Log P: 0.6396943
• Molar Refractivity: 76.1725 cm^3
• Polarizability: 30.259325 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds