8-bromo-3-(2-methoxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase ID: 189279
• Molecular Formular: C13H12BrN3O2
• Molecular Mass: 322.15728
• Monoisotopic Mass: 321.01128864
• SMILES: c12c(ncn(c2=O)CCOC)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: COCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C13H12BrN3O2/c1-19-5-4-17-7-15-11-9-6-8(14)2-3-10(9)16-12(11)13(17)18/h2-3,6-7,16H,4-5H2,1H3
• InChIKey: YXBDCQFAHBWXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-3-(2-methoxyethyl)-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC Traditional name: 8-bromo-3-(2-methoxyethyl)-5H-pyrimido[5,4-b]indol-4-one

Database IDs

• PubChem SID: 164245189
• PubChem CID: 3776417

CALCULATED PROPERTIES

• Acid pKa: 10.976949
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6887434
• LogD (pH = 7.4): 1.6888545
• Log P: 1.688958
• Molar Refractivity: 77.4264 cm^3
• Polarizability: 29.202663 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds