The acidities of some indoles

Abstract

We wish to present an experimental and theoretical study for the estimation of pK(a) values of some 1-, 2- and 1,2-substituted indoles in aqueous solution by spectroscopic and semiempirical methods. The all possible tautomeric equilibria and conformers, if available, of the structures were considered to determine the most stable tautomers and conformers. The calculated pK(a) values were correlated with those found experimentally