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

• ChemBase ID: 220806
• Molecular Formular: C21H22N2O3
• Molecular Mass: 350.41098
• Monoisotopic Mass: 350.16304257
• SMILES: c12c([nH]c3c1cc(cc3)OC)CCN(C2)C(=O)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC(=O)N1CCc2c(C1)c1cc(OC)ccc1[nH]2
• InChI: InChI=1S/C21H22N2O3/c1-25-15-5-3-14(4-6-15)11-21(24)23-10-9-20-18(13-23)17-12-16(26-2)7-8-19(17)22-20/h3-8,12,22H,9-11,13H2,1-2H3
• InChIKey: QZGWKGKCKJZQGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276716
• PubChem CID: 4839667

CALCULATED PROPERTIES

• Acid pKa: 15.842881
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4904842
• LogD (pH = 7.4): 2.4904845
• Log P: 2.4904845
• Molar Refractivity: 100.9042 cm^3
• Polarizability: 39.848404 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds