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

• ChemBase ID: 188651
• Molecular Formular: C13H12BrN3O2
• Molecular Mass: 322.15728
• Monoisotopic Mass: 321.01128864
• SMILES: c12c(ncn(c2=O)CCCO)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: OCCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C13H12BrN3O2/c14-8-2-3-10-9(6-8)11-12(16-10)13(19)17(7-15-11)4-1-5-18/h2-3,6-7,16,18H,1,4-5H2
• InChIKey: VZCKKKLLEYRYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244561
• PubChem CID: 1781334

CALCULATED PROPERTIES

• Acid pKa: 10.980474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1053871
• LogD (pH = 7.4): 1.1056862
• Log P: 1.1057913
• Molar Refractivity: 77.5406 cm^3
• Polarizability: 29.134777 Å^3
• Polar Surface Area: 68.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds