| SpectraBase Spectrum ID |
ATj3uayaQdV |
| Name |
Dimethyl (E)-2-{4-[5-iodo-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl}malonate |
| Appearance |
Yellow oil |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
504.054602160 u |
| Formula |
C22H21IN2O4 |
| InChI |
InChI=1S/C22H21IN2O4/c1-28-21(26)18(22(27)29-2)8-4-3-7-17-14-15-13-16(23)10-11-19(15)25(17)20-9-5-6-12-24-20/h3-6,9-14,18H,7-8H2,1-2H3/b4-3+ |
| InChIKey |
GGQMKQXQWNBTQE-ONEGZZNKSA-N |
| Instrument Name |
Finnigan MAT 95 |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/chem.201701191 |
| Molecular Weight |
504.324 g/mol |
| Quality |
133 |
| Reported Formula |
C22H21IN2O4 |
| SMILES |
COC(C(C(=O)OC)C\C=C\CC=1N(C2=C(C1)C=C(C=C2)I)C1=NC=CC=C1)=O |
| SPLASH |
splash10-006t-0039020000-37d443571f417c4fed53 |
| Sample Comments |
E/Z = 6:1 |
| Source of Spectrum |
QE-23-SM10-(E)-3ga (DOI: 10.1002/chem.201701191) |
| Wiley ID |
1905453 |
![Dimethyl (E)-2-{4-[5-iodo-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl}malonate](/api/spectrum/ATj3uayaQdV/structure.png?h=300&w=458 "Dimethyl (E)-2-{4-[5-iodo-1-(pyridin-2-yl)-1H-indol-2-yl]but-2-en-1-yl}malonate")
