HuagongsheHuagongshe Chemistry Print Report · For research reference only
HRID 1094587Generated: October 27, 2026
Sodium Bicarbonate → 3-(4-Fluorobenzoyl)-8-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-B]indole-5-carboxylic acid ethyl ester
https://huagongshe.com/reaction/1094587
Participants
| Role | Name | HCID | Charge |
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| Reactant | Sodium Bicarbonate | HCID 516892 | — |
| Reactant | (3-Methoxyphenyl)boronic acid | HCID 2734370 | — |
| Reactant | 8-Bromo-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid ethyl ester | HCID 57559146 | — |
| Catalyst | palladium(II) acetate | HCID 167845 | — |
| Solvent | Dichloromethane | HCID 6344 | — |
| Solvent | Toluene ethanol | HCID 21863594 | — |
| Product | 3-(4-Fluorobenzoyl)-8-(3-methoxyphenyl)-1,2,3,6-tetrahydroazepino[4,5-B]indole-5-carboxylic acid ethyl ester | HCID 57559133 | 93.6% |
Reaction Steps
To a stirred solution of 8-bromo-3-(4-fluorobenzoyl)-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylic acid ethyl ester (compound in Example 37A, 70 mg, 0.15 mmol), 3-methoxyphenylboronic acid (58 mg, 0.38 mmol), and (o-tolyl)3P (24 mg, 0.077 mmol) in toluene/EtOH (2:1, 3 mL) was added 0.55 mL of 1M NaHCO3 solution and Pd(OAc)2 (7 mg) at ambient temperature. The reaction mixture was heated at 80° C. under N2 for 1.5 hours and samples monitored by LC-MS. The solution was diluted with DCM (10 mL) and washed with brine. The aqueous phase was extracted with DCM (10 mL) twice. The combined organic phase was dried over Na2SO4 and concentrated. The crude product was purified by flash chromatograph on silica gel, eluting with EtOAc-hexane (0-30%) to yield the title compound (68 mg) as a light yellow solid; 1H-NMR (CDCl3): δ 10.76 (1H, s), 8.20 (1H, s), 7.78 (4H, m), 7.52 (2H, m), 7.42 (1H, d), 7.36 (3H, m), 7.04 (1H, m), 4.43 (4H, m), 4.05 (3H, s), 3.45 (2H, m), 1.39 (3H, t). MS (ESI): 485 (MH+).
Provenance & Evidence
| DOI | 10.6084/m9.figshare.5104873.v1 |
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| Patent number | US08133992B2 |
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| Source dataset | uspto-grants-2012_03 |
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| ORD ID | ord-0252046ef44d48f28e7383b504b0b41e |
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| Source note | uspto-grants-2012_03 |
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