Acetic Acid → methyl 4-{[1-(5-chloro-1-methyl-1H-indol-2-yl)heptyl]amino}benzoate

HRID 1144321Notes

Reaction equation

HRID 1144321 reaction equation
[C:31](=[O:32])([O-:33])[OH:34].[C:36]([BH3-:37])#[N:38].[CH2:40]([Cl:41])[Cl:42].[CH3:53][C:54](=[O:55])[OH:56].[CH3:57][CH2:58][N:59]([CH2:60][CH3:61])[CH2:62][CH3:63].[Cl-:48].[Cl-:50].[Cl-:51].[Cl-:52].[Cl:1][c:2]1[cH:3][c:4]2[cH:5][c:6]([C:12]([CH2:13][CH2:14][CH2:15][CH2:16][CH2:17][CH3:18])=[O:19])[n:7]([CH3:11])[c:8]2[cH:9][cH:10]1.[NH2:20][c:21]1[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]1.[Na+:35].[Na+:39].[O:43]1[CH2:44][CH2:45][CH2:46][CH2:47]1.[Ti+4:49]>>[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:20][c:21]3[cH:22][cH:23][c:24]([C:25](=[O:26])[O:27][CH3:28])[cH:29][cH:30]3)[n:7]([CH3:11])[c:8]2[cH:9][cH:10]1

Participants

12

Reactant 11

HCID 176Acetic AcidHCID 312Chloride4×HCID 769Bicarbonate IonHCID 923Sodium ion2×HCID 6344DichloromethaneHCID 8028TetrahydrofuranHCID 8471TriethylamineHCID 12082Methyl 4-aminobenzoateHCID 114942Titanium cation (4+)HCID 498716Cyano-borohydrideHCID 667777681-(5-chloro-1-methyl-1H-indol-2-yl)heptan-1-one

Product 1

HCID 66778860methyl 4-{[1-(5-chloro-1-methyl-1H-indol-2-yl)heptyl]amino}benzoate

Sources & evidence

ORD record
ord-538b9849a8f1439fa56f5245e4c15bba
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (7/10)

Reaction notes

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