Hydrochloric Acid → Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

HRID 88369Notes

Reaction equation

HRID 88369 reaction equation
[C:38](=[O:39])([O-:40])[O-:41].[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][n:7]2[c:8]([CH2:22][C:23]([C:24](=[O:25])[O:26][CH3:27])([CH3:28])[CH3:29])[c:9]([S:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:10]3[cH:11][c:12]([OH:16])[cH:13][cH:14][c:15]23)[cH:30][cH:31]1.[Cl:45][CH2:46][c:47]1[n:48][c:49]2[cH:50][cH:51][cH:52][cH:53][c:54]2[cH:55][cH:56]1.[ClH:44].[Cs+:42].[Cs+:43].[K+:32].[K+:33].[O-:34][C:35]([O-:36])=[O:37].[O:57]=[CH:58][N:59]([CH3:60])[CH3:61].[OH2:62]>>[Cl:1][c:2]1[cH:3][cH:4][c:5]([CH2:6][n:7]2[c:8]([CH2:22][C:23]([C:24](=[O:25])[O:26][CH3:27])([CH3:28])[CH3:29])[c:9]([S:17][C:18]([CH3:19])([CH3:20])[CH3:21])[c:10]3[cH:11][c:12]([O:16][CH2:46][c:47]4[n:48][c:49]5[cH:50][cH:51][cH:52][cH:53][c:54]5[cH:55][cH:56]4)[cH:13][cH:14][c:15]23)[cH:30][cH:31]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 813Potassium Cation2×HCID 962WaterHCID 6228DimethylformamideHCID 19660Carbonate Ion2×HCID 203942-(Chloromethyl)quinolineHCID 104967Cesium cation2×HCID 14980577Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-hydroxy-1H-indol-2-yl)-2,2-dimethylpropanoate

Product 1

HCID 15225389Methyl 3-(3-(tert-butylthio)-1-(4-chlorobenzyl)-5-(quinolin-2-ylmethoxy)-1H-indol-2-yl)-2,2-dimethylpropanoate

Sources & evidence

ORD record
ord-9a0e5a9771ae4394811bebaa48f7b0d5
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (2/10)

Reaction notes

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