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

• ChemBase ID: 186203
• Molecular Formular: C19H17N3O2
• Molecular Mass: 319.35718
• Monoisotopic Mass: 319.1320768
• SMILES: c12c(ncn(c1=O)CCc1c(OC)cccc1)c1c([nH]2)cccc1
• Canonical SMILES: COc1ccccc1CCn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C19H17N3O2/c1-24-16-9-5-2-6-13(16)10-11-22-12-20-17-14-7-3-4-8-15(14)21-18(17)19(22)23/h2-9,12,21H,10-11H2,1H3
• InChIKey: UGOSCGHWXNBMNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242113
• PubChem CID: 932812

CALCULATED PROPERTIES

• Acid pKa: 11.0669985
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8217795
• LogD (pH = 7.4): 2.822551
• Log P: 2.822644
• Molar Refractivity: 94.5909 cm^3
• Polarizability: 35.99948 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