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

• ChemBase ID: 196180
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c12c(ncn(c2=O)CCc2ccccc2)c2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2ncn(c1=O)CCc1ccccc1
• InChI: InChI=1S/C19H17N3O2/c1-24-14-7-8-15-16(11-14)21-18-17(15)20-12-22(19(18)23)10-9-13-5-3-2-4-6-13/h2-8,11-12,21H,9-10H2,1H3
• InChIKey: POKVFSBQUTYLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252090
• PubChem CID: 907289

CALCULATED PROPERTIES

• Acid pKa: 11.001137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8220246
• LogD (pH = 7.4): 2.8225408
• Log P: 2.822644
• Molar Refractivity: 94.5909 cm^3
• Polarizability: 35.99882 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds