Compounds having indole groups are biologically important compounds. Some of them are used as antimicrobial, antiviral, antitubercular, antiinflammatory, anticancer, antidiabetic, anticonvulsant agents. Because of the wide variety of the biological applications of the indoles, the synthesis of several substituted indoles and the study of their crystal, molecular structure and molecular docking studies, continue to be an interesting field of research. With this idea, crystals of indole derivatives are synthesized. The synthesized compounds are subjected to single crystal X-ray studies in order to investigate their molecular structure. Using Autodock v4.0, docking studies of the title derivative have been carried out to understand the possibility of these compounds to act as effective inhibitors.