8-methoxy-2-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 184351
• Molecular Formular: C12H11N3O2
• Molecular Mass: 229.23464
• Monoisotopic Mass: 229.08512661
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)nc([nH]c2=O)C
• Canonical SMILES: COc1ccc2c(c1)c1nc(C)[nH]c(=O)c1[nH]2
• InChI: InChI=1S/C12H11N3O2/c1-6-13-10-8-5-7(17-2)3-4-9(8)15-11(10)12(16)14-6/h3-5,15H,1-2H3,(H,13,14,16)
• InChIKey: REOCIMVZOMPOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-2-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-methoxy-2-methyl-3H,5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164240261
• PubChem CID: 928652

CALCULATED PROPERTIES

• Acid pKa: 9.7582
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6333413
• LogD (pH = 7.4): 0.6329658
• Log P: 0.63453233
• Molar Refractivity: 64.8171 cm^3
• Polarizability: 24.551844 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds