HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 68691663Generated: October 28, 2026
2,2-Dimethyl-propionic acid 5-bromo-3-(1,3-dihydro-isobenzofuran-1-yl)-pyrrolo[2,3-b]pyridin-1-ylmethyl ester
https://huagongshe.com/en/chemical/68691663
Identifiers & Physical Properties
| Molecular formula | C21H21BrN2O3 |
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| Average molar mass | 429.3 g/mol |
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| Monoisotopic mass | 428.07356 g/mol |
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| SMILES | CC(C)(C)C(=O)OCn1cc(C2OCc3ccccc32)c2cc(Br)cnc21 |
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| InChIKey | IRGSAEWALVBIFU-UHFFFAOYSA-N |
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| PubChem CID | 68691663 |
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Chemical & Physical Properties
| XLogP | 4.2 |
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| Topological polar surface area | 53.4 |
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| Hydrogen bond donors | 0 |
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| Hydrogen bond acceptors | 4 |
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| Rotatable bonds | 5 |
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| Heavy atoms | 27 |
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| Formal charge | 0 |
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| Complexity | 552 |
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![2,2-Dimethyl-propionic acid 5-bromo-3-(1,3-dihydro-isobenzofuran-1-yl)-pyrrolo[2,3-b]pyridin-1-ylmethyl ester molecular structure](/img/chemical/68691663.png)