CAS 1000068-66-5

1-(1,1-Dimethylethyl) 2-borono-7-methyl-1H-indole-1-carboxylate

Description:

1-(1,1-Dimethylethyl) 2-borono-7-methyl-1H-indole-1-carboxylate, with the CAS number 1000068-66-5, is a chemical compound that features a boron atom bonded to an indole structure, which is a bicyclic compound consisting of a benzene ring fused to a pyrrole ring. This compound is characterized by the presence of a tert-butyl group (1,1-dimethylethyl) and a carboxylate functional group, which contributes to its reactivity and solubility properties. The boron atom in the structure is typically involved in coordination chemistry, making this compound potentially useful in various applications, including organic synthesis and medicinal chemistry. The indole moiety is known for its biological significance, often serving as a scaffold in pharmaceuticals. The compound's stability, solubility, and reactivity can be influenced by the substituents on the indole ring and the boron atom, making it a subject of interest in both academic and industrial research settings.

Formula: C₁₄H₁₈BNO₄

InChI: InChI=1S/C14H18BNO4/c1-9-6-5-7-10-8-11(15(18)19)16(12(9)10)13(17)20-14(2,3)4/h5-8,18-19H,1-4H3

InChI key: InChIKey=XKVDBDOIYHSBCS-UHFFFAOYSA-N

SMILES: C(OC(C)(C)C)(=O)N1C=2C(C=C1B(O)O)=CC=CC2C

Synonyms:

• 1H-Indole-1-carboxylic acid, 2-borono-7-methyl-, 1-(1,1-dimethylethyl) ester
• 1-(1,1-Dimethylethyl) 2-borono-7-methyl-1H-indole-1-carboxylate