About 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid
2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid (PubChem CID 171635220) has the molecular formula C26H32N4O4Si
and a molecular weight of 492.65 g/mol. Its IUPAC name is 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid.
Molecular Properties
| Compound Name | 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid |
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| PubChem CID | 171635220 |
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| Molecular Formula | C26H32N4O4Si |
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| Molecular Weight | 492.65 g/mol |
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| Exact Mass | 492.22 |
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| IUPAC Name | 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid |
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| SMILES | Cc1c(Oc2ccnc3c2c(C)c(-c2cnn(C)c2)n3COCC[Si](C)(C)C)cccc1C(=O)O |
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| InChI | InChI=1S/C26H32N4O4Si/c1-17-20(26(31)32)8-7-9-21(17)34-22-10-11-27-25-23(22)18(2)24(19-14-28-29(3)15-19)30(25)16-33-12-13-35(4,5)6/h7-11,14-15H,12-13,16H2,1-6H3,(H,31,32) |
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| InChIKey | YFHDHYUFUDXBDA-UHFFFAOYSA-N |
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| XLogP | 5.86 |
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| TPSA | 91.40 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.65 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
The IUPAC name of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid (CID 171635220) is 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid.
What is the SMILES notation for 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
The canonical SMILES for 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid is Cc1c(Oc2ccnc3c2c(C)c(-c2cnn(C)c2)n3COCC[Si](C)(C)C)cccc1C(=O)O.
What is the InChIKey of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
The InChIKey is YFHDHYUFUDXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4Si/c1-17-20(26(31)32)8-7-9-21(17)34-22-10-11-27-25-23(22)18(2)24(19-14-28-29(3)15-19)30(25)16-33-12-13-35(4,5)6/h7-11,14-15H,12-13,16H2,1-6H3,(H,31,32).
What are the key properties of 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid?
2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid has a molecular weight of 492.65 g/mol, XLogP of 5.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[3-methyl-2-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxybenzoic acid is sourced from PubChem (CID 171635220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).