Sodium ion → 2-(1-(3-methoxy-phenyl)-3-methyl-but-1-enyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

HRID 2126015Notes

Reaction equation

HRID 2126015 reaction equation
[CH2:52]1[O:53][CH2:54][CH2:55][O:56][CH2:57]1.[CH3:35][O:36][c:37]1[cH:38][c:39]([B:43]([OH:44])[OH:45])[cH:40][cH:41][cH:42]1.[CH3:58][CH2:59][O:60][C:61](=[O:62])[CH3:63].[Na+:46].[Na+:47].[O-:48][C:49](=[O:50])[O-:51].[Pd:64]([Cl:65])[Cl:66].[c:1]1([S:7](=[O:8])(=[O:9])[n:10]2[c:11]([C:19](=[CH:20][CH:21]([CH3:22])[CH3:23])[O:24][S:25]([c:26]3[cH:27][cH:28][c:29]([CH3:30])[cH:31][cH:32]3)(=[O:33])=[O:34])[cH:12][c:13]3[c:14]2[n:15][cH:16][cH:17][cH:18]3)[cH:2][cH:3][cH:4][cH:5][cH:6]1.[c:67]1([P:68]([c:69]2[cH:70][cH:71][cH:72][cH:73][cH:74]2)[c:75]2[cH:76][cH:77][cH:78][cH:79][cH:80]2)[cH:81][cH:82][cH:83][cH:84][cH:85]1.[c:86]1([P:87]([c:88]2[cH:89][cH:90][cH:91][cH:92][cH:93]2)[c:94]2[cH:95][cH:96][cH:97][cH:98][cH:99]2)[cH:100][cH:101][cH:102][cH:103][cH:104]1>>[c:1]1([S:7](=[O:8])(=[O:9])[n:10]2[c:11]([C:19](=[CH:20][CH:21]([CH3:22])[CH3:23])[c:39]3[cH:38][c:37]([O:36][CH3:35])[cH:42][cH:41][cH:40]3)[cH:12][c:13]3[c:14]2[n:15][cH:16][cH:17][cH:18]3)[cH:2][cH:3][cH:4][cH:5][cH:6]1

Participants

9

Reactant 8

HCID 923Sodium ion2×HCID 8857Ethyl AcetateHCID 11776Triphenylphosphine2×HCID 19660Carbonate IonHCID 24290Palladium ChlorideHCID 312751,4-DioxaneHCID 2734370(3-Methoxyphenyl)boronic acidHCID 86654521toluene-4-sulfonic acid-1-(1-benzenesulfonyl-1H-pyrrolo[2,3-b]pyridin-2-yl)-3-methyl-but-1-enyl ester

Product 1

HCID 672290472-(1-(3-methoxy-phenyl)-3-methyl-but-1-enyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine

Sources & evidence

ORD record
ord-1a3693e73b0846d184c846cfd05b3fc4
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (4/10)

Reaction notes

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