Acetic Acid → methyl 4-[(1-{5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl}heptyl)amino]benzoate

HRID 302930Notes

Reaction equation

HRID 302930 reaction equation
[C:40](=[O:41])([O-:42])[OH:43].[C:45]([BH3-:46])#[N:47].[CH2:63]([Cl:64])[Cl:65].[CH3:59][C:60](=[O:61])[OH:62].[CH3:66][CH2:67][N:68]([CH2:69][CH3:70])[CH2:71][CH3:72].[Cl-:54].[Cl-:56].[Cl-:57].[Cl-:58].[Cl:1][c:2]1[cH:3][c:4]2[cH:5][c:6]([C:21]([CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH3:27])=[O:28])[n:7](-[c:11]3[cH:12][c:13]([C:17]([F:18])([F:19])[F:20])[cH:14][cH:15][cH:16]3)[c:8]2[cH:9][cH:10]1.[NH2:29][c:30]1[cH:31][cH:32][c:33]([C:34](=[O:35])[O:36][CH3:37])[cH:38][cH:39]1.[Na+:44].[Na+:48].[O:49]1[CH2:50][CH2:51][CH2:52][CH2:53]1.[Ti+4:55]>>[Cl:1][c:2]1[cH:3][c:4]2[cH:5][c:6]([CH:21]([CH2:22][CH2:23][CH2:24][CH2:25][CH2:26][CH3:27])[NH:29][c:30]3[cH:31][cH:32][c:33]([C:34](=[O:35])[O:36][CH3:37])[cH:38][cH:39]3)[n:7](-[c:11]3[cH:12][c:13]([C:17]([F:18])([F:19])[F:20])[cH:14][cH:15][cH:16]3)[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 667789981-{5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl}heptan-1-one

Product 1

HCID 66777036methyl 4-[(1-{5-chloro-1-[3-(trifluoromethyl)phenyl]-1H-indol-2-yl}heptyl)amino]benzoate

Sources & evidence

ORD record
ord-1511767c24544e4e83ca4d443335212f
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

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