2-(4-Meth-oxy-1H-indol-3-yl)acetonitrile

Area of Science:

• Organic Chemistry
• Crystallography
• Molecular Structure

Background:

• Indole derivatives are crucial scaffolds in medicinal chemistry.
• Understanding the precise molecular geometry is key to predicting chemical properties and biological activity.

Purpose of the Study:

• To elucidate the three-dimensional molecular structure of a specific indole compound.
• To investigate the intermolecular interactions within the crystal lattice.

Main Methods:

• Single-crystal X-ray diffraction analysis was employed.
• Geometric parameters, including torsion angles and atomic displacements, were precisely determined.

Main Results:

• The cyanide group exhibits significant twisting (70.7°) relative to the indole ring plane.
• The methoxy group's carbon atom is nearly coplanar with the indole system (displacement of 0.014 Å).
• N-H⋯N hydrogen bonds were identified, forming C(7) chains along the [100] direction.

Conclusions:

• The study provides detailed structural data for the indole compound.
• The observed molecular conformation and hydrogen bonding patterns are critical for understanding its solid-state behavior and potential applications.