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

• ChemBase ID: 180801
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c12c(ncn(c2=O)C)c2c([nH]1)cccc2
• Canonical SMILES: Cn1cnc2c(c1=O)[nH]c1c2cccc1
• InChI: InChI=1S/C11H9N3O/c1-14-6-12-9-7-4-2-3-5-8(7)13-10(9)11(14)15/h2-6,13H,1H3
• InChIKey: ATPBPWWMRYNTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236711
• PubChem CID: 927508

CALCULATED PROPERTIES

• Acid pKa: 11.074151
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.96615493
• LogD (pH = 7.4): 0.9670874
• Log P: 0.96718097
• Molar Refractivity: 58.7601 cm^3
• Polarizability: 22.03782 Å^3
• Polar Surface Area: 48.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds