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

• ChemBase ID: 192016
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)ncn(c2=O)CCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncn(c1=O)CCc1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-25-16-10-14-15(11-17(16)26-2)22-19-18(14)21-12-23(20(19)24)9-8-13-6-4-3-5-7-13/h3-7,10-12,22H,8-9H2,1-2H3
• InChIKey: PJOAMCJJFZCBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247926
• PubChem CID: 906032

CALCULATED PROPERTIES

• Acid pKa: 11.302083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6644304
• LogD (pH = 7.4): 2.6649182
• Log P: 2.6649728
• Molar Refractivity: 101.0541 cm^3
• Polarizability: 38.507404 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