CAS 1100052-64-9

1-(1,1-Dimethylethyl) 3-methyl 5-bromo-1H-indole-1,3-dicarboxylate

Description:

1-(1,1-Dimethylethyl) 3-methyl 5-bromo-1H-indole-1,3-dicarboxylate is a chemical compound characterized by its indole structure, which is a bicyclic compound consisting of a benzene ring fused to a pyrrole ring. This compound features a tert-butyl group (1,1-dimethylethyl) and a methyl group at specific positions on the indole ring, contributing to its steric and electronic properties. The presence of a bromine atom at the 5-position enhances its reactivity and potential applications in organic synthesis. Additionally, the compound contains two carboxylate ester functionalities, which can influence its solubility and reactivity in various chemical environments. The overall structure suggests potential applications in pharmaceuticals or agrochemicals, where indole derivatives are often explored for their biological activity. As with many organic compounds, its physical properties such as melting point, boiling point, and solubility would depend on the specific conditions and purity of the sample. Safety data and handling precautions should be consulted due to the presence of bromine and the potential for reactivity.

Formula: C₁₅H₁₆BrNO₄

InChI: InChI=1S/C15H16BrNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-7-9(16)5-6-12(10)17/h5-8H,1-4H3

InChI key: InChIKey=WUAKVCRJIPQNOK-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)N1C=2C(C(C(OC)=O)=C1)=CC(Br)=CC2

Synonyms:

• 1H-Indole-1,3-dicarboxylic acid, 5-bromo-, 1-(1,1-dimethylethyl) 3-methyl ester
• 1-(1,1-Dimethylethyl) 3-methyl 5-bromo-1H-indole-1,3-dicarboxylate