7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 191121
• Molecular Formular: C12H11N3O3
• Molecular Mass: 245.23404
• Monoisotopic Mass: 245.08004123
• SMILES: c12c(c3c([nH]1)cc(c(c3)OC)OC)nc[nH]c2=O
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2nc[nH]c1=O
• InChI: InChI=1S/C12H11N3O3/c1-17-8-3-6-7(4-9(8)18-2)15-11-10(6)13-5-14-12(11)16/h3-5,15H,1-2H3,(H,13,14,16)
• InChIKey: GPUSTTBPZCBZHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethoxy-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 7,8-dimethoxy-3H,5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164247031
• PubChem CID: 905574

CALCULATED PROPERTIES

• Acid pKa: 9.998467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4278495
• LogD (pH = 7.4): 0.42720872
• Log P: 0.42816237
• Molar Refractivity: 66.7898 cm^3
• Polarizability: 25.242231 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds