7,8-dimethoxy-3-[2-(2-methoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 192734
• Molecular Formular: C21H21N3O4
• Molecular Mass: 379.40914
• Monoisotopic Mass: 379.15320617
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCc1c(OC)cccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCc1ccccc1OC
• InChI: InChI=1S/C21H21N3O4/c1-26-16-7-5-4-6-13(16)8-9-24-12-22-19-14-10-17(27-2)18(28-3)11-15(14)23-20(19)21(24)25/h4-7,10-12,23H,8-9H2,1-3H3
• InChIKey: ZOXLDCGOBPQFBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3-[2-(2-methoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-3-[2-(2-methoxyphenyl)ethyl]-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164248644
• PubChem CID: 1784479

CALCULATED PROPERTIES

• Acid pKa: 11.302081
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5068512
• LogD (pH = 7.4): 2.5072482
• Log P: 2.5073016
• Molar Refractivity: 107.5173 cm^3
• Polarizability: 41.0237 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds