3-[2-(3,4-dimethoxyphenyl)ethyl]-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 209328
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(ncn(c1=O)CCc1cc(c(cc1)OC)OC)c1c([nH]2)cccc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C20H19N3O3/c1-25-16-8-7-13(11-17(16)26-2)9-10-23-12-21-18-14-5-3-4-6-15(14)22-19(18)20(23)24/h3-8,11-12,22H,9-10H2,1-2H3
• InChIKey: SDUVIRBYUNAUED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265238
• PubChem CID: 1786226

CALCULATED PROPERTIES

• Acid pKa: 11.067
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6643987
• LogD (pH = 7.4): 2.6648836
• Log P: 2.6649728
• Molar Refractivity: 101.0541 cm^3
• Polarizability: 38.5083 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds