Azaindoles is a class of skeleton with a wide range of pharmacological activities. In this paper, tert‑butyl (R)-(1-(4-(4-amino-1H-pyrrolo [3,2-c]pyridine-1-carbonyl) phenyl)ethyl)carbamate was designed and synthesized using 5-azaindoles as the core structure. The target compound was characterized by MS, NMR and IR, respectively. The crystal structure of the target compound was determined by X-ray diffraction, and then the optimized crystal structure was determined by DFT calculation using the B3LYP/6–311+G(2d, p) basis set. In addition, the physicochemical properties of the target compound were analyzed by molecular electrostatic potential, frontier molecular orbitals and Hirshfeld surface. Finally, the proliferative activity of compound 1 was evaluated.

氮杂吲哚是一类具有广泛药理活性的骨架。在本文中，使用5 _ -azaindoles 为核心结构。目标化合物分别通过质谱、核磁共振和红外光谱进行了表征。通过X射线衍射确定目标化合物的晶体结构，然后使用B3LYP/6–311+ G通过DFT计算确定优化的晶体结构(2d, p) 基组。此外，通过分子静电势、前沿分子轨道和Hirshfeld曲面分析了目标化合物的理化性质。最后，评价了化合物1的增殖活性。