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Indole-arylpiperazine derivatives have exhibited good selectivity for the α 1A -adrenoceptor, but the structure-activity-binding mechanism relationship remains unclear. In the current study, three compounds (1, 2 and 3) were investigated through single-crystal X-ray diffraction analysis, density functional theory (DFT) calculations and molecular docking using a homology model of the α 1A receptor. Compounds 1 and 3 form H-bonds networks to stabilize their three-dimensional structures, whiledoi:10.3390/molecules201119651 pmid:26528963 fatcat:wqq2u6watbdijbldwocufuivv4