A novel azomethine compound was formulated via the condensation of Isatin and 3-Isopropylaniline. Thesynthesised azomethine compound was characterised by spectral analysis, mass spectrometry and SCXRD. DFTcalculations showed that the energy gap between the highest occupied and lowest empty orbitals is 2.8471eV, which means the compound is moderately reactive and stable. The calculated electronegativity (4.3029 eV) andchemical potential (–4.3029 eV) indicate a strong tendency to attract electrons and are thermodynamically stable. Docking analysis revealed that the compound IPSB has a potential binding tendency with the protein 5FHZ.