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Diethyl Oxalate → 6-Methyl-4-nitro-1H-indole

HRID 2426194
Notes
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Reaction equation

HRID 2426194 reaction equation
C(O[CH2:9][CH3:10])(=O)C(OCC)=O.[O-][CH2:12]C.[K+].[CH3:15][C:16]1[C:21]([N+:22]([O-:24])=[O:23])=[CH:20]C(C)=C[C:17]=1[C:26](=[NH:30])OCC>CN(C=O)C.CS(C)=O>[CH3:12][C:10]1[CH:9]=[C:15]2[C:16]([CH:17]=[CH:26][NH:30]2)=[C:21]([N+:22]([O-:24])=[O:23])[CH:20]=1
ParticipantsConditionsProcedureWorkupSources & evidenceReaction notes

Participants

6

Reactant 3

HCID 7268Diethyl OxalateHCID 23670592Potassium ethoxideHCID 66636580HCID 66636580, compound

Product 1

HCID 247287646-Methyl-4-nitro-1H-indole

Reagents, catalysts & solvents 2

HCID 679Dimethyl SulfoxideSolventHCID 6228Dimethylformamide
Solvent

Conditions

Temperature
40 °C

Procedure

A solution of 2,5-dimethyl-3-nitroaniline from Step A (1.21 g, 7.26 mmol) and p-toluenesulfonic acid monohydrate (2 mg, 0.011 mmol) in freshly distilled triethyl orthoformate (1.65 mL, 9.92 mmol) was heated at 120° C. for 45 min in a distillation apparatus, and about 0.4 mL of EtOH distilled over. Vacuum distillation of the residual solution yielded ethyl 2,5-dimethyl-3-nitrophenylimidoformate (b.p.=146° C., ca. 2 mm Hg) as a pale yellow solid. To a solution of diethyl oxalate (868 mg, 5.94 mmol) in DMF (2 mL), at 0° C., was added potassium ethoxide (435 mg, 5.17 mmol) and the resulting solution was added to a solution of ethyl 2,5-dimethyl-3-nitrophenylimidoformate (880 mg, 3.96 mmol) in DMSO (3 mL). The reaction mixture was heated at 40° C. for 1 h than quenched with H2O (30 mL) and extracted with EtOAc (2×50 mL). The combined organic layers were washed with brine, then dried over Na2SO4, filtered, and concentrated in vacuo. The crude product was purified by silica gel chromatography, eluting with a gradient of hexane:EtOAc—100:0 to 0:100, to give the title compound. MS: m/z=177 (M+1).

Workup

  1. customthan quenched with H2O (30 mL)
  2. extractionextracted with EtOAc (2×50 mL)
  3. washThe combined organic layers were washed with brine
  4. dry with materialdried over Na2SO4
  5. filtrationfiltered
  6. concentrationconcentrated in vacuo
  7. customThe crude product was purified by silica gel chromatography
  8. washeluting with a gradient of hexane

Sources & evidence

ORD record
ord-ddce22eeeb8c4123aabfb40073aaf808
Source dataset
uspto-grants-2011_06
DOI
10.6084/m9.figshare.5104873.v1
Patent number
US07968540B2

Reaction notes

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