About 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391938) has the molecular formula C25H28FN3O3Si
and a molecular weight of 465.60 g/mol. Its IUPAC name is 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid |
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| PubChem CID | 165391938 |
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| Molecular Formula | C25H28FN3O3Si |
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| Molecular Weight | 465.60 g/mol |
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| Exact Mass | 465.19 |
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| IUPAC Name | 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid |
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| SMILES | Cc1cccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F |
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| InChI | InChI=1S/C25H28FN3O3Si/c1-16-6-5-7-19(22(16)26)23-20(25(30)31)14-21(29(23)15-32-12-13-33(2,3)4)17-8-10-27-24-18(17)9-11-28-24/h5-11,14H,12-13,15H2,1-4H3,(H,27,28)(H,30,31) |
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| InChIKey | XHMKDMQPKGZTME-UHFFFAOYSA-N |
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| XLogP | 6.16 |
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| TPSA | 80.14 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 465.60 |
| LogP ≤ 5 | 6.16 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391938) is 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is Cc1cccc(-c2c(C(=O)O)cc(-c3ccnc4[nH]ccc34)n2COCC[Si](C)(C)C)c1F.
What is the InChIKey of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is XHMKDMQPKGZTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O3Si/c1-16-6-5-7-19(22(16)26)23-20(25(30)31)14-21(29(23)15-32-12-13-33(2,3)4)17-8-10-27-24-18(17)9-11-28-24/h5-11,14H,12-13,15H2,1-4H3,(H,27,28)(H,30,31).
What are the key properties of 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 465.60 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3-methylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).