In this work, the known and unknown structural as well as biological properties of 3-(2-aminoethyl) indole (tryptamine) were interpreted using molecular spectroscopy (FT-IR, FT-Raman, NMR and UV–Visible) and cheminformatic tools. The supportive drug-related information was gained by analysing the obtained data which will be useful for the drug chemist for the pharmaceutical research. The important biological properties of the present chemical species satisfied the Lipinski five rules and it was opt to fabricate complex antibiotic compounds. The acquired charge potential load for creating antibiotic strain on compositional parts was keenly observed from the obtained data and it was evaluated by the vibrational analysis and Mulliken charge profile. From the NMR data, the chemical nodal points were noted and their movement around the molecule was carefully monitored. The degenerate and non-degenerate energy profile of orbital interaction system was studied and the link of chemical reactivity path was identified. The significance of excited electronic transitions among non-bonding molecular orbital system was justified and their transitional energy coefficient was determined. The toxicity level was checked from the chirality characteristics and enantiomer structure obtained from vibrational circular dichroism profile.

在这项工作中，使用分子光谱法（FT-IR，FT-Raman，NMR和UV-Visible）和化学信息学工具解释了3-（2-氨基乙基）吲哚（色胺）的已知和未知结构以及生物学特性。通过分析获得的数据可以获得与药物有关的支持性信息，这将对药物化学家进行药物研究有用。本化学物种的重要生物学特性满足Lipinski五个规则，因此选择制造复杂的抗生素化合物。从获得的数据中敏锐地观察到用于在组成部分上产生抗生素菌株的所获得的电荷电势负荷，并通过振动分析和Mulliken电荷分布对其进行了评估。根据NMR数据，记录化学结点，并仔细监测它们在分子中的运动。研究了轨道相互作用系统的简并能谱和非简并能谱，并确定了化学反应路径的联系。证明了在非键分子轨道系统中激发电子跃迁的重要性，并确定了它们的跃迁能量系数。根据手性特征和由振动圆二色性曲线获得的对映异构体结构检查毒性水平。证明了在非键分子轨道系统中激发电子跃迁的重要性，并确定了它们的跃迁能量系数。根据手性特征和由振动圆二色性曲线获得的对映异构体结构检查毒性水平。证明了在非键分子轨道系统中激发电子跃迁的重要性，并确定了它们的跃迁能量系数。根据手性特征和由振动圆二色性曲线获得的对映异构体结构检查毒性水平。