4,7,8-trimethoxy-5H-pyrimido[5,4-b]indole

• ChemBase ID: 191284
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: c12[nH]c3c(c1ncnc2OC)cc(c(c3)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)[nH]c1c2ncnc1OC
• InChI: InChI=1S/C13H13N3O3/c1-17-9-4-7-8(5-10(9)18-2)16-12-11(7)14-6-15-13(12)19-3/h4-6,16H,1-3H3
• InChIKey: ONMNQFROIMFVDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,8-trimethoxy-5H-pyrimido[5,4-b]indole
• IUPAC Traditional name: 4,7,8-trimethoxy-5H-pyrimido[5,4-b]indole

Database IDs

• PubChem SID: 164247194
• PubChem CID: 905591

CALCULATED PROPERTIES

• Acid pKa: 10.852799
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.6745281
• LogD (pH = 7.4): 1.6745334
• Log P: 1.6746694
• Molar Refractivity: 69.4676 cm^3
• Polarizability: 28.823235 Å^3
• Polar Surface Area: 69.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds