Ammonium → ethyl 3-{[(4-{[1-(5-chloro-1-methyl-1H-indol-2-yl)heptyl]amino}phenyl)carbonyl]amino}propanoate

HRID 167416Notes

Reaction equation

HRID 167416 reaction equation
[CH2:30]([CH3:31])[O:32][C:33]([CH2:34][CH2:35][NH2:36])=[O:37].[CH2:50]([N:51]=[C:52]=[N:53][CH2:54][CH2:55][CH2:56][N:57]([CH3:58])[CH3:59])[CH3:60].[CH3:63][N:64]([CH3:65])[CH:66]=[O:67].[CH3:68][CH2:69][N:70]([CH2:71][CH3:72])[CH2:73][CH3:74].[Cl-:61].[Cl:1][c:2]1[cH:3][c:4]2[cH:5][c:6]([CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[NH:19][c:20]3[cH:21][cH:22][c:23]([C:24](=[O:25])[OH:26])[cH:27][cH:28]3)[n:7]([CH3:11])[c:8]2[cH:9][cH:10]1.[ClH:29].[ClH:49].[NH4+:62].[OH2:38].[OH:39][n:40]1[c:41]2[cH:42][cH:43][cH:44][cH:45][c:46]2[n:47][n:48]1>>[Cl:1][c:2]1[cH:3][c:4]2[cH:5][c:6]([CH:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])[NH:19][c:20]3[cH:21][cH:22][c:23]([C:24](=[O:26])[NH:36][CH2:35][CH2:34][C:33]([O:32][CH2:30][CH3:31])=[O:37])[cH:27][cH:28]3)[n:7]([CH3:11])[c:8]2[cH:9][cH:10]1

Participants

11

Reactant 10

HCID 223AmmoniumHCID 312ChlorideHCID 313Hydrochloric Acid2×HCID 962WaterHCID 6228DimethylformamideHCID 8471TriethylamineHCID 159081-Ethyl-3-(3'-dimethylaminopropyl)carbodiimideHCID 757711-HydroxybenzotriazoleHCID 419889Ethyl 3-aminopropanoateHCID 667778124-{[1-(5-chloro-1-methyl-1H-indol-2-yl)heptyl]amino}benzoic acid

Product 1

HCID 66778416ethyl 3-{[(4-{[1-(5-chloro-1-methyl-1H-indol-2-yl)heptyl]amino}phenyl)carbonyl]amino}propanoate

Sources & evidence

ORD record
ord-e763650d0847413c98a364e130a75d30
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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