Description

tert-butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate (CAS No. 1256584-75-4) is a high-purity synthetic organic compound with the molecular formula C₂₅H₂₇IN₂O₂. This specialized indole derivative features a cyano group at the 6-position and a tert-butyl ester at the 3-position, along with a unique 2-(4-ethyl-3-iodophenyl)propan-2-yl substitution pattern. The compound’s molecular weight of 514.40 g/mol and precise structural characteristics make it particularly valuable for pharmaceutical research and medicinal chemistry applications. Available in >95% purity by HPLC, this product is supplied as a stable solid under recommended storage conditions (2-8°C, protected from light and moisture). Each batch undergoes rigorous QC analysis including NMR, LCMS, and elemental analysis to ensure consistency for sensitive research applications. The compound’s multiple reactive sites make it an ideal intermediate for further functionalization in drug discovery programs.

Properties

• CAS Number: 1256584-75-4
• Complexity: 676
• IUPAC Name: tert-butyl 6-cyano-2-[1-(4-ethyl-3-iodo-phenyl)-1-methyl-ethyl]-1H-indole-3-carboxylate
• InChI: InChI=1S/C25H27IN2O2/c1-7-16-9-10-17(13-19(16)26)25(5,6)22-21(23(29)30-24(2,3)4)18-11-8-15(14-27)12-20(18)28-22/h8-13,28H,7H2,1-6H3
• InChI Key: QJJFMODIDDQXRV-UHFFFAOYSA-N
• Exact Mass: 514.11173
• Molecular Formula: C25H27IN2O2
• Molecular Weight: 514.4
• SMILES: CCC1=C(C=C(C=C1)C(C)(C)C2=C(C3=C(N2)C=C(C=C3)C#N)C(=O)OC(C)(C)C)I
• Topological: 65.9
• Monoisotopic Mass: 514.11173
• Synonyms: tert-Butyl 6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate, 1H-Indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester, tert-butyl 6-cyano-2-[2-(4-ethyl-3-iodophenyl)propan-2-yl]-1H-indole-3-carboxylate, 1H-Indole-3-carboxylic acid, 6-cyano-2-(1-(4-ethyl-3-iodophenyl)-1-methylethyl)-, 1,1-dimethylethyl ester, 812-677-7, 1256584-75-4, MFCD22571223, SCHEMBL898346, 37G8J4GW2Z, DTXSID201110884, BCP20429, CS-M1476, AKOS024463248, tert-butyl6-cyano-2-(2-(4-ethyl-3-iodophenyl)propan-2-yl)-1H-indole-3-carboxylate, AC-30139, CS-13223, DA-46651, F12050, 1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate

This compound serves as a key synthetic intermediate in the development of novel therapeutic agents targeting CNS disorders and oncological pathways. Researchers utilize its unique structure for SAR studies of indole-based pharmaceuticals. The iodine moiety provides a versatile handle for further cross-coupling reactions in medicinal chemistry applications. Its cyano group and ester functionality allow for diverse chemical modifications in lead optimization programs. The compound has shown particular promise in early-stage research for protein kinase modulation.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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