Synthesis, crystal structure and DFT study of methyl 2-(1 H -indol-3-yl)-2-oxoacetate

Indoles are heterocyclic compounds which exist widely in natural products. The title compound was synthesized by a two-step reaction and characterized by 1H NMR, 13C NMR, IR, and MS. Then, the single crystal structure of the target compound was determined by X-ray diffraction analysis, and the optimal crystal structure was determined by density functional theory calculation. The results show that the molecular structure of the optimized DFT is basically consistent with the crystal structure determined by X-ray single crystal diffraction. In addition, the geometric parameters, MEP, FMOS, Hirschfeld analysis and infrared spectral characteristics of the target compound were analyzed.