About 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid
2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (PubChem CID 71279500) has the molecular formula C25H33N5O3Si
and a molecular weight of 479.66 g/mol. Its IUPAC name is 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
Molecular Properties
| Compound Name | 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid |
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| PubChem CID | 71279500 |
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| Molecular Formula | C25H33N5O3Si |
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| Molecular Weight | 479.66 g/mol |
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| Exact Mass | 479.24 |
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| IUPAC Name | 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid |
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| SMILES | Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(C(C)(C)C)cc21 |
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| InChI | InChI=1S/C25H33N5O3Si/c1-25(2,3)16-8-9-17-20(12-16)29(4)28-21(17)19-13-26-23-22(27-19)18(24(31)32)14-30(23)15-33-10-11-34(5,6)7/h8-9,12-14H,10-11,15H2,1-7H3,(H,31,32) |
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| InChIKey | JVIZRLSXRDOSKY-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 95.06 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 479.66 |
| LogP ≤ 5 | 5.29 |
| 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-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid (CID 71279500) is 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is Cn1nc(-c2cnc3c(n2)c(C(=O)O)cn3COCC[Si](C)(C)C)c2ccc(C(C)(C)C)cc21.
What is the InChIKey of 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
The InChIKey is JVIZRLSXRDOSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3Si/c1-25(2,3)16-8-9-17-20(12-16)29(4)28-21(17)19-13-26-23-22(27-19)18(24(31)32)14-30(23)15-33-10-11-34(5,6)7/h8-9,12-14H,10-11,15H2,1-7H3,(H,31,32).
What are the key properties of 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid?
2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid has a molecular weight of 479.66 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-tert-butyl-1-methylindazol-3-yl)-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxylic acid is sourced from PubChem (CID 71279500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).