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

• ChemBase ID: 197797
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(ncn(c2=O)CCc2ccc(cc2)OC)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)[nH]c1c2ccc(c1)OC
• InChI: InChI=1S/C20H19N3O3/c1-25-14-5-3-13(4-6-14)9-10-23-12-21-18-16-8-7-15(26-2)11-17(16)22-19(18)20(23)24/h3-8,11-12,22H,9-10H2,1-2H3
• InChIKey: NVLQVYXGCDMHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253707
• PubChem CID: 907598

CALCULATED PROPERTIES

• Acid pKa: 11.001137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6645346
• LogD (pH = 7.4): 2.6648717
• Log P: 2.6649728
• Molar Refractivity: 101.0541 cm^3
• Polarizability: 38.50583 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