Synthesis, X-ray powder diffraction and DFT-D studies of indole-based compounds

Four indole-based compounds have been synthesized and their crystal structures determined using high-resolution synchrotron powder X-ray diffraction. In vacuo density function theory (DFT) optimization has been used in building initial molecular models for structure solution with the help of the Cambridge structure database. All four compounds were found to crystallize in the monoclinic space group P2₁/c. Dispersion-corrected DFT (DFT-D) has been used for experimental crystal structure validation with acceptable agreement found between the DFT-optimized and final refined structures. Three of the compounds exhibit bronchodilation properties with potency comparable to the theophylline (standard reference).