About 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid
2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (PubChem CID 165391951) has the molecular formula C24H26FN3O3Si
and a molecular weight of 451.57 g/mol. Its IUPAC name is 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
Molecular Properties
| Compound Name | 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid |
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| PubChem CID | 165391951 |
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| Molecular Formula | C24H26FN3O3Si |
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| Molecular Weight | 451.57 g/mol |
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| Exact Mass | 451.17 |
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| IUPAC Name | 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid |
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| SMILES | C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1cccc(F)c1 |
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| InChI | InChI=1S/C24H26FN3O3Si/c1-32(2,3)12-11-31-15-28-21(18-7-9-26-23-19(18)8-10-27-23)14-20(24(29)30)22(28)16-5-4-6-17(25)13-16/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,27)(H,29,30) |
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| InChIKey | DSUTYFDDLCLCNE-UHFFFAOYSA-N |
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| XLogP | 5.85 |
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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 | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 451.57 |
| LogP ≤ 5 | 5.85 |
| 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-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid (CID 165391951) is 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is C[Si](C)(C)CCOCn1c(-c2ccnc3[nH]ccc23)cc(C(=O)O)c1-c1cccc(F)c1.
What is the InChIKey of 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
The InChIKey is DSUTYFDDLCLCNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O3Si/c1-32(2,3)12-11-31-15-28-21(18-7-9-26-23-19(18)8-10-27-23)14-20(24(29)30)22(28)16-5-4-6-17(25)13-16/h4-10,13-14H,11-12,15H2,1-3H3,(H,26,27)(H,29,30).
What are the key properties of 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid?
2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid has a molecular weight of 451.57 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluorophenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 165391951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).