N,N′-Dicyclohexyl-N-[4-(1H-indol-3-yl)butanoyl]urea

The title compound, C25H35N3O2, is a novel urea derivative. Pairs of intermolecular N-H center dot center dot center dot O hydrogen bonds join the molecules into centrosymmetric R-2(2)(12) and R-2(2)(18) dimeric rings, which are alternately linked into one-dimensional polymeric chains along the [010] direction. The parallel chains are connected via C-H center dot center dot center dot O hydrogen bonds to generate a two-dimensional framework structure parallel to the (001) plane. The title compound was also modelled by solid-state density functional theory (DFT) calculations. A comparison of the molecular conformation and hydrogen-bond geometry obtained from the X-ray structure analysis and the theoretical study clearly indicates that the DFT calculation agrees closely with the X-ray structure.