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

• ChemBase ID: 190244
• Molecular Formular: C14H14BrN3O2
• Molecular Mass: 336.18386
• Monoisotopic Mass: 335.0269387
• SMILES: c12c(ncn(c2=O)CCCOC)c2c([nH]1)ccc(c2)Br
• Canonical SMILES: COCCCn1cnc2c(c1=O)[nH]c1c2cc(cc1)Br
• InChI: InChI=1S/C14H14BrN3O2/c1-20-6-2-5-18-8-16-12-10-7-9(15)3-4-11(10)17-13(12)14(18)19/h3-4,7-8,17H,2,5-6H2,1H3
• InChIKey: FHVNDOICNFXALX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246154
• PubChem CID: 3730865

CALCULATED PROPERTIES

• Acid pKa: 10.980479
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7485056
• LogD (pH = 7.4): 1.7488126
• Log P: 1.7489178
• Molar Refractivity: 82.2918 cm^3
• Polarizability: 31.025867 Å^3
• Polar Surface Area: 57.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds