| Summary: | 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.
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