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192997-32-3

192997-32-3 Structure

192997-32-3 Structure
IdentificationBack Directory
[Name]

Methyl 1-benzyl-1H-indole-5-carboxylate
[CAS]

192997-32-3
[Synonyms]

Methyl 1-benzyl-1H-indole-5-carboxylate
1-benzyl-1H-indole-5-carboxylic acid methyl ester
1H-Indole-5-carboxylic acid, 1-(phenylmethyl)-, methyl ester
[Molecular Formula]

C17H15NO2
[MDL Number]

MFCD26394992
[MOL File]

192997-32-3.mol
[Molecular Weight]

265.31
Chemical PropertiesBack Directory
[Melting point ]

68-70 °C
[Boiling point ]

440.6±28.0 °C(Predicted)
[density ]

1.13±0.1 g/cm3(Predicted)
[storage temp. ]

Sealed in dry,Room Temperature
[form ]

powder
[InChI]

1S/C16H14N2O2/c1-20-16(19)14-9-13-7-8-18(15(13)17-10-14)11-12-5-3-2-4-6-12/h2-10H,11H2,1H3
[InChIKey]

FDDOSQMJPJTEKT-UHFFFAOYSA-N
[SMILES]

O=C(OC)C1=CN=C2N(CC3=CC=CC=C3)C=CC2=C1
Safety DataBack Directory
[WGK Germany ]

WGK 3
[Storage Class]

11 - Combustible Solids
Hazard InformationBack Directory
[Synthesis]

Methyl 3-Iodo-4-(2,2,2-Trifluoroacetamido)Benzoate

848485-43-8

3-PHENYL-1-PROPYNE

10147-11-2

Methyl 1-benzyl-1H-indole-5-carboxylate

192997-32-3

Methyl 3-iodo-4-[(trifluoroacetyl)amino]benzoate (0.60 g, 1.61 mmol) and 3-phenyl-1-propyne (0.20 mL, 1.61 mmol) were used as raw materials and mixed with 1,1,3,3-tetramethylguanidine (2.02 mL, 16.08 mmol), bis(triphenylphosphine)palladium(II) chloride (0.113 g, 0.16 mmol) and cuprous iodide (I) (0.031 g, 0.16 mmol) were mixed in N,N-dimethylformamide (15 mL). The reaction mixture was stirred at 50 °C overnight under argon protection. Upon completion of the reaction, the reaction mixture was concentrated and purified by column chromatography using heptane/ethyl acetate (4:1) as eluent to afford 0.18 g of methyl 1-benzyl-1H-indole-5-carboxylate in 82% yield. The product was confirmed by 1H NMR (DMSO-d6) and mass spectrometry (ESI): 1H NMR δ 11.43 (br s, 1H), 8.14 (d, 1H), 7.66 (dd, 1H), 7.29-7.38 (m, 5H), 7.21-7.26 (m, 1H), 6.31 (s, 1H), 4.09 (s, 2H), 3.82 ( s, 3H); MS (ESI) m/z 264 [M-1].

[References]

[1] Patent: WO2009/64251, 2009, A1. Location in patent: Page/Page column 161
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