3-[2-(3,4-dimethoxyphenyl)ethyl]-7-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 209639
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: c12c(ncn(c2=O)CCc2cc(c(cc2)OC)OC)c2c([nH]1)cc(cc2)C
• Canonical SMILES: COc1cc(ccc1OC)CCn1cnc2c(c1=O)[nH]c1c2ccc(c1)C
• InChI: InChI=1S/C21H21N3O3/c1-13-4-6-15-16(10-13)23-20-19(15)22-12-24(21(20)25)9-8-14-5-7-17(26-2)18(11-14)27-3/h4-7,10-12,23H,8-9H2,1-3H3
• InChIKey: VEUJVYFMGRWXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164265549
• PubChem CID: 1787166

CALCULATED PROPERTIES

• Acid pKa: 11.274732
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1779683
• LogD (pH = 7.4): 3.178338
• Log P: 3.178394
• Molar Refractivity: 106.0953 cm^3
• Polarizability: 40.271755 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