An "in silico" study of one isatin-derivative with a topoisomerase was carried out successfully.

What is it about?

The reaction between 5-cholroisatin and phenyl­hydrazine yields the title compound, C14H10ClN3O. The mol­ecular structure deviates slightly from the ideal planarity, with an r.m.s. deviation of 0.1372 (12) Å for the non-H atoms. An N-H...O intra­molecular inter­action is observed, which supports an E conformation with respect to the C=N bond. In the crystal, mol­ecules are linked by a pair of N-H...O inter­actions into an inversion dimer. The dimers are linked by weak C-H...Cl inter­actions, formng a tape structure along [101]. The tapes are also linked through a weak [pi]-[pi] inter­action [centroid-centroid distance = 3.5773 (8) Å] into a layer parallel to (-111). An in silico evaluation of the title compound with a topoisomerase enzyme was performed and the global free energy of -26.59 kJ mol-1 was found.

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