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Graphic abstract  Isoindigo, the structural isomer of the well-known dye indigo, has seen a major revival recently because of the increasing interest of its use as a potential drug core structure and for the development of organic photovoltaic materials. Highly beneficial for diverse applications are its facile synthesis, straightforward functionalisation and the broad absorption band in the visible range. Moreover, its intrinsic electron deficiency renders isoindigo a promising acceptor structure in bulk heterojunction architectures. Here we present new insights into the substituent effects of  N -functionalised isoindigos, developing a reliable and fast in silico screening approach of a library of compounds. Using experimental UV–Vis and electrochemical data increased the accuracy of the TD-DFT method employed. This procedure allowed us to accurately predict the optical and electrochemical properties of  N -functionalised isoindigos and the elucidation of the relationship between substituent effects and electronic properties.Supplementary Information  The online version contains supplementary material available at 10.1007/s43630-021-00071-5.

Predicting the substituent effects in the optical and electrochemical properties of N,N′-substituted isoindigos