期刊
JOURNAL OF MOLECULAR STRUCTURE
卷 1178, 期 -, 页码 384-393出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molstruc.2018.10.016
关键词
Indole; DFT; Hirshfeld surface; Energy framework; AIM
资金
- government of Yemen
- Albaidha University-Yemen
- Mysore University, Mysore, India
- VGST, Bangalore, under CISEE Program [VGST/CISEE/282]
- UGC BSR-RFSMS
- University of Hajjah, Yemen
The indole nucleus is an important element of many natural and synthetic molecules with significant biological activity. Molecules bearing indole nucleus present diverse biological properties such as antitumor and anti-inflammatory activities, which can be associated both to DNA and protein interactions. The title compound, 4-Chloro-N-[2-(2-1H-indol-3-yl-acetylamino)-phenyl]-benzamide (5), was synthesized in good yield by stirring the compound N-(2-Amino-phenyl)-4-chloro-benzamide (3) with (1H-Indol-3-yl)-acetic acid, in dry dichloromethane followed by the addition of lutidine, and TBTU in cooled condition. The product obtained (5), was characterized by spectroscopic techniques (HNMR, IR, LC-MS). The structure was confirmed by single crystal X-ray diffraction study. The compound crystallizes in the monoclinic crystal system in the space group P2(1). The unit cell parameters are a = 5.116 (8) angstrom, b = 17.30 (3) angstrom, c = 11.519 (18) angstrom, beta =102.441 (18)degrees, Z = 2. The structure was reinforced by N-H center dot center dot center dot O, N-H center dot center dot center dot N, C-H center dot center dot center dot O, and C-H center dot center dot center dot cg interactions. To understand the intermolecular interactions responsible for molecular packing and the strength of molecular packing in the crystal, Hirshfeld surface analysis was carried out. DFT calculations were performed to analyze HOMO LUMO energy levels. (C) 2018 Elsevier B.V. All rights reserved.
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