About [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane
[3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane (PubChem CID 58086418) has the molecular formula C31H39FN2O2Si
and a molecular weight of 518.75 g/mol. Its IUPAC name is [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane.
Molecular Properties
| Compound Name | [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane |
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| PubChem CID | 58086418 |
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| Molecular Formula | C31H39FN2O2Si |
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| Molecular Weight | 518.75 g/mol |
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| Exact Mass | 518.28 |
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| IUPAC Name | [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane |
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| SMILES | COc1cc(Cc2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncccc23)c(F)cc1OCc1ccccc1 |
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| InChI | InChI=1S/C31H39FN2O2Si/c1-21(2)37(22(3)4,23(5)6)34-19-26(27-14-11-15-33-31(27)34)16-25-17-29(35-7)30(18-28(25)32)36-20-24-12-9-8-10-13-24/h8-15,17-19,21-23H,16,20H2,1-7H3 |
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| InChIKey | WMTCSLXBXSSXGN-UHFFFAOYSA-N |
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| XLogP | 8.38 |
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| TPSA | 36.28 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.75 |
| LogP ≤ 5 | 8.38 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The IUPAC name of [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane (CID 58086418) is [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane is COc1cc(Cc2cn([Si](C(C)C)(C(C)C)C(C)C)c3ncccc23)c(F)cc1OCc1ccccc1.
What is the InChIKey of [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
The InChIKey is WMTCSLXBXSSXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39FN2O2Si/c1-21(2)37(22(3)4,23(5)6)34-19-26(27-14-11-15-33-31(27)34)16-25-17-29(35-7)30(18-28(25)32)36-20-24-12-9-8-10-13-24/h8-15,17-19,21-23H,16,20H2,1-7H3.
What are the key properties of [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane?
[3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane has a molecular weight of 518.75 g/mol, XLogP of 8.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-fluoro-5-methoxy-4-phenylmethoxyphenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 58086418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).