Acetic Acid → HCID 57732871, compound

HRID 697272Notes

Reaction equation

HRID 697272 reaction equation
[C:36]([O:37][BH-:38]([O:39][C:40](=[O:41])[CH3:42])[O:43][C:44](=[O:45])[CH3:46])(=[O:47])[CH3:48].[C:50]([BH3-:51])#[N:52].[CH2:1]([CH3:2])[S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:12]2[cH:13][nH:14][c:15]3[c:16]([C:28](=[O:29])[NH2:30])[cH:17][c:18](-[c:21]4[cH:22][s:23][c:24]([CH:26]=[O:27])[cH:25]4)[cH:19][c:20]23)[CH2:10][CH2:11]1.[CH2:54]=[O:55].[CH3:31][CH:32]([CH2:33][CH3:34])[NH2:35].[CH3:56][S:57](=[O:58])[CH3:59].[CH3:60][OH:61].[CH3:63][C:64](=[O:65])[OH:66].[Na+:49].[Na+:53].[OH2:62]>>[CH2:1]([CH3:2])[S:3](=[O:4])(=[O:5])[N:6]1[CH2:7][CH2:8][CH:9]([c:12]2[cH:13][nH:14][c:15]3[c:16]([C:28](=[O:29])[NH2:30])[cH:17][c:18](-[c:21]4[cH:22][s:23][c:24]([CH2:26][N:35]([CH:32]([CH3:31])[CH2:33][CH3:34])[CH3:36])[cH:25]4)[cH:19][c:20]23)[CH2:10][CH2:11]1

Participants

11

Reactant 10

HCID 176Acetic AcidHCID 679Dimethyl SulfoxideHCID 712FormaldehydeHCID 887MethanolHCID 923Sodium ion2×HCID 962WaterHCID 24874Sec-ButylamineHCID 498716Cyano-borohydrideHCID 2724942TriacetoxyborohydrideHCID 577327033-[1-(ethylsulfonyl)-4-piperidinyl]-5-(5-formyl-3-thienyl)-1H-indole-7-carboxamide

Product 1

HCID 57732871HCID 57732871, compound

Sources & evidence

ORD record
ord-d604eb347cd5401caff36f36982259ca
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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