Optoelectronic and anti-cancerous activity of Indole-7-carboxaldehyde

Organic compounds have earned remarkable attention in the field of optoelectronics. Their flexible properties make them of high utility. Herein, we have tried to demonstrate the optoelectronic and biological importance of an organic indole derivative Indole-7-carboxaldehyde (I7C) with the help of density functional theory. Different applications like nonlinear optics (NLO), photovoltaics, light emitting activity, gas sensing, and anti-viral activity of I7C have been covered in this study. The high value of first-order hyperpolarizability (491.54 au) helped in the determination of the I7C as a potential NLO material. Different photovoltaic characteristics calculated for I7C like open-circuit voltage (2.33 V), fill factor (0.93), and light harvesting efficiency (42%), were eligible to justify the superior characteristics of I7C to be used as photosensitizing material in photovoltaic devices. The computed values of hole and electron reorganization energies are − 175.34 eV and − 171.43 eV respectively and radiative lifetime of 2.04 ns supported the light-emitting behavior of I7C. The ammonia sensing capability of the I7C was determined using the adsorption energy (540.14 eV). Finally, the molecular docking analysis of I7C with carcinogenetic protein cytochrome P450 2A6 enzyme gave the well-inhibiting efficiency of I7C against the cancer proteins and justifies the anti-cancerous nature of I7C. Thus, the overall study was successful in theoretically predicting the optoelectronic and biological importance of the title molecule.