Synthesis, crystal structure, DFT, vibrational properties, Hirshfeld surface and antitumor activity studies of tert -butyl ( R )-(1-(4-(4-amino-1 H-pyrrolo [3,2-c]pyridine-1-carbonyl)phenyl)ethyl)carbamate

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 syn-thesized 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 molec-ular electrostatic potential, frontier molecular orbitals and Hirshfeld surface. Finally, the proliferative ac-tivity of compound 1 was evaluated.(c) 2023 Elsevier B.V. All rights reserved.