Investigation of the Molecular Structure and DFT Insights into (4-(4-nitrophenyl)-9-(phenylsulfonyl)-9H-carbazole-2,3-diyl)Bis(p-tolylmethanone)

Carboxylate molecules are distinguished as potential compounds in the largely emergent chemical world of heterocyclic compounds showing alike pharmacological characteristics. The knowledge of a mixture of synthetic pathways and different physicochemical parameters of such compounds are of special interest to medicinal chemists to produce combinatorial collections and carry out in-depth searches of lead molecules. Among various groups of the compounds studied, carboxylate moieties stand out as unique in features due to their biological, pharmacological, and medicinal properties. The synthesis, crystal structure, conformation, and density functional theory study of the (4-(4-nitrophenyl)-9-(phenylsulfonyl)-9 H -carbazole-2,3-diyl)bis( p -tolylmethanone) derivative are reported in detail. The carboxylate moiety is in the planar conformation with C–H⋯O hydrogen bonds and Van der Waals forces. Density functional theory is utilised to investigate the carboxylate derivative. Similar to co-crystal ligands, carboxylate compounds exhibit potent interactions with the target protein. The supramolecular properties are measured and validated using Hirshfeld surface studies.