Water → 5-(2-diethylamino-ethyl)-3-trifluoromethyl-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine-2-carbaldehyde

HRID 302028Notes

Reaction equation

HRID 302028 reaction equation
[CH2:1]([CH3:2])[N:3]([CH2:4][CH2:5][N:6]1[C:7](=[O:21])[c:8]2[c:9]([nH:12][c:13]([CH2:19][OH:20])[c:14]2[C:15]([F:16])([F:17])[F:18])[CH2:10][CH2:11]1)[CH2:22][CH3:23].[CH3:25][c:26]1[cH:27][cH:28][c:29]([S:30]([OH:31])(=[O:32])=[O:33])[cH:34][cH:35]1.[I:36]([c:37]1[cH:38][cH:39][cH:40][cH:41][c:42]1[C:43]([OH:44])=[O:45])(=[O:46])=[O:47].[OH2:24]>>[CH2:1]([CH3:2])[N:3]([CH2:4][CH2:5][N:6]1[C:7](=[O:21])[c:8]2[c:9]([nH:12][c:13]([CH:19]=[O:20])[c:14]2[C:15]([F:16])([F:17])[F:18])[CH2:10][CH2:11]1)[CH2:22][CH3:23]

Participants

5

Reactant 4

HCID 962WaterHCID 6101p-Toluenesulfonic acidHCID 1087942-Iodoxybenzoic acidHCID 666073725-(2-Diethylamino-ethyl)-2-hydroxymethyl-3-trifluoromethyl-1,5,6,7-tetrahydro-pyrrolo[3,2-c]pyridin-4-one

Product 1

HCID 866376915-(2-diethylamino-ethyl)-3-trifluoromethyl-4-oxo-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-c]pyridine-2-carbaldehyde

Sources & evidence

ORD record
ord-b7fd5817ab56464bbdd474a7ab964141
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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