Abstract

The indole derivative, 3,3′-((4-(trifluoromethyl)phenyl)methylene)bis(1-methyl-1H-indole), has been synthesized and characterized by elemental analyses, spectral studies (FT-IR, NMR, Mass) and its crystal structure is determined by X-ray structure analysis. Crystal structure was solved by direct method and refined by full-matrix least squares procedure to final R value of 0.0687. The crystal structure is stabilized elaborate system of π…π, C–H…π and C–H…F hydrogen bonds to form supramolecular structures. 3D Hirshfeld surfaces and allied 2D fingerprint plots were analyzed for molecular interactions. The molecular docking studies have been performed to get insights into the inhibition property of this molecule for Mycobacterium tuberculosis.

摘要

吲哚衍生物 3,3'-((4-(trifluoromethyl)phenyl)methylene)bis(1-methyl-1 H - indole)，已经合成并通过元素分析、光谱研究（FT-IR、NMR、质量）及其晶体结构由 X 射线结构分析确定。晶体结构通过直接法求解，并通过全矩阵最小二乘法精制至最终R值为 0.0687。晶体结构是由π…π、C–H…π 和C–H…F 氢键的稳定精细系统形成的超分子结构。分析了 3D Hirshfeld 表面和相关 2D 指纹图的分子相互作用。已进行分子对接研究以深入了解该分子对结核分枝杆菌的抑制特性。