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

• ChemBase ID: 182106
• Molecular Formular: C11H9N3O
• Molecular Mass: 199.20866
• Monoisotopic Mass: 199.07456192
• SMILES: c12c(c3c([nH]1)ccc(c3)C)nc[nH]c2=O
• Canonical SMILES: Cc1ccc2c(c1)c1nc[nH]c(=O)c1[nH]2
• InChI: InChI=1S/C11H9N3O/c1-6-2-3-8-7(4-6)9-10(14-8)11(15)13-5-12-9/h2-5,14H,1H3,(H,12,13,15)
• InChIKey: ZOMUHEYFQYFKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methyl-3H,5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164238016
• PubChem CID: 744289

CALCULATED PROPERTIES

• Acid pKa: 9.992719
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2562635
• LogD (pH = 7.4): 1.2559774
• Log P: 1.2569263
• Molar Refractivity: 58.9046 cm^3
• Polarizability: 21.958393 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds