7-methoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 197200
• Molecular Formular: C11H9N3O2
• Molecular Mass: 215.20806
• Monoisotopic Mass: 215.06947654
• SMILES: c12c(c3c([nH]1)cc(cc3)OC)nc[nH]c2=O
• Canonical SMILES: COc1ccc2c(c1)[nH]c1c2nc[nH]c1=O
• InChI: InChI=1S/C11H9N3O2/c1-16-6-2-3-7-8(4-6)14-10-9(7)12-5-13-11(10)15/h2-5,14H,1H3,(H,12,13,15)
• InChIKey: DUKSBZASUGRRPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253110
• PubChem CID: 907465

CALCULATED PROPERTIES

• Acid pKa: 9.972514
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.58546585
• LogD (pH = 7.4): 0.58482414
• Log P: 0.58583367
• Molar Refractivity: 60.3266 cm^3
• Polarizability: 22.71147 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds