Synthesis, characterization, X-ray crystallographic study and in silico ADME predictions of functionalized nitropyrrole derivatives

Abstract A catalyst-free, green protocol has been developed for the preparation of polysubstituted nitropyrrole derivatives by the reaction of malononitrile and phenylglyoxal monohydrates, with nitroketene acetals. The structures of the synthesized nitropyrroles were elucidated by the standard spectroscopic techniques including IR, 1H NMR, 13C NMR and elemental analysis and also the final molecular structure as well as relative stereochemistry of compound 4d was confirmed by single crystal XRD-analysis. The ADME studies of the synthesized compounds were performed and key physiochemical properties were calculated by using SwissADME web tool. The distinguished features of the presented method are mild reaction condition, eco-friendly medium, good yields and without column chromatographic purification. All the synthesized compounds obey well with Lipinski's rule of 5 with zero violation having good pharmacokinetic properties.