1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate

C₂₅H₂₇IN₂O₂CAS 1256584-75-4514.41 g/mol

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Aryl halide Ester Nitrile

Properties

Molecular formula: C₂₅H₂₇IN₂O₂
Molar mass: 514.41 g/mol
Exact mass: 514.1117 Da
logP: 6.49Crippen estimate
Polar surface area: 65.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 4

Identifiers

CAS number

1256584-75-4

SMILES

CCc1ccc(C(C)(C)c2[nH]c3cc(C#N)ccc3c2C(=O)OC(C)(C)C)cc1I

InChIKey

QJJFMODIDDQXRV-UHFFFAOYSA-N

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

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Names and synonyms

1 names

1H-Indole-3-carboxylic acid, 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-, 1,1-dimethylethyl ester

Work with 1,1-Dimethylethyl 6-cyano-2-[1-(4-ethyl-3-iodophenyl)-1-methylethyl]-1H-indole-3-carboxylate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

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Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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