About (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
(3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (PubChem CID 68758105) has the molecular formula C29H32N4O2Si
and a molecular weight of 496.69 g/mol. Its IUPAC name is (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.
Molecular Properties
| Compound Name | (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one |
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| PubChem CID | 68758105 |
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| Molecular Formula | C29H32N4O2Si |
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| Molecular Weight | 496.69 g/mol |
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| Exact Mass | 496.23 |
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| IUPAC Name | (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one |
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| SMILES | C[Si](C)(C)CCOCn1nc(CCc2ccncc2)c2ccc(/C=C3\C(=O)Nc4ccccc43)cc21 |
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| InChI | InChI=1S/C29H32N4O2Si/c1-36(2,3)17-16-35-20-33-28-19-22(18-25-23-6-4-5-7-26(23)31-29(25)34)8-10-24(28)27(32-33)11-9-21-12-14-30-15-13-21/h4-8,10,12-15,18-19H,9,11,16-17,20H2,1-3H3,(H,31,34)/b25-18- |
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| InChIKey | GMUMANPWJGLRRH-BWAHOGKJSA-N |
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| XLogP | 6.02 |
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| TPSA | 69.04 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.69 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (CID 68758105) is (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is C[Si](C)(C)CCOCn1nc(CCc2ccncc2)c2ccc(/C=C3\C(=O)Nc4ccccc43)cc21.
What is the InChIKey of (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The InChIKey is GMUMANPWJGLRRH-BWAHOGKJSA-N. The full InChI is InChI=1S/C29H32N4O2Si/c1-36(2,3)17-16-35-20-33-28-19-22(18-25-23-6-4-5-7-26(23)31-29(25)34)8-10-24(28)27(32-33)11-9-21-12-14-30-15-13-21/h4-8,10,12-15,18-19H,9,11,16-17,20H2,1-3H3,(H,31,34)/b25-18-.
What are the key properties of (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
(3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one has a molecular weight of 496.69 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[3-(2-pyridin-4-ylethyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 68758105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).