About tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate
tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate (PubChem CID 59803818) has the molecular formula C28H26ClFN4O5
and a molecular weight of 552.99 g/mol. Its IUPAC name is tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate |
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| PubChem CID | 59803818 |
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| Molecular Formula | C28H26ClFN4O5 |
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| Molecular Weight | 552.99 g/mol |
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| Exact Mass | 552.16 |
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| IUPAC Name | tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate |
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| SMILES | COc1cc(C(O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2cc(Cl)ccc2n1C(=O)OC(C)(C)C |
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| InChI | InChI=1S/C28H26ClFN4O5/c1-28(2,3)39-27(36)34-21-8-7-15(29)10-20(21)33-24(34)14-38-23-12-19(30)17(11-22(23)37-4)25(35)18-13-32-26-16(18)6-5-9-31-26/h5-13,25,35H,14H2,1-4H3,(H,31,32) |
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| InChIKey | PRKMHQVRSWIHJR-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 111.49 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 552.99 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate?
The IUPAC name of tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate (CID 59803818) is tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate is COc1cc(C(O)c2c[nH]c3ncccc23)c(F)cc1OCc1nc2cc(Cl)ccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate?
The InChIKey is PRKMHQVRSWIHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O5/c1-28(2,3)39-27(36)34-21-8-7-15(29)10-20(21)33-24(34)14-38-23-12-19(30)17(11-22(23)37-4)25(35)18-13-32-26-16(18)6-5-9-31-26/h5-13,25,35H,14H2,1-4H3,(H,31,32).
What are the key properties of tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate?
tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate has a molecular weight of 552.99 g/mol, XLogP of 6.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-2-[[5-fluoro-4-[hydroxy(1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]-2-methoxyphenoxy]methyl]benzimidazole-1-carboxylate is sourced from PubChem (CID 59803818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).