About [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol
[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol (PubChem CID 58338448) has the molecular formula C27H31ClFN3OSi
and a molecular weight of 496.10 g/mol. Its IUPAC name is [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol.
Molecular Properties
| Compound Name | [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol |
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| PubChem CID | 58338448 |
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| Molecular Formula | C27H31ClFN3OSi |
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| Molecular Weight | 496.10 g/mol |
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| Exact Mass | 495.19 |
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| IUPAC Name | [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol |
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| SMILES | CC(C)(C)[Si](C)(C)n1cc(C(O)c2ccc(CCc3ccc(Cl)cc3)nc2F)c2cccnc21 |
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| InChI | InChI=1S/C27H31ClFN3OSi/c1-27(2,3)34(4,5)32-17-23(21-7-6-16-30-26(21)32)24(33)22-15-14-20(31-25(22)29)13-10-18-8-11-19(28)12-9-18/h6-9,11-12,14-17,24,33H,10,13H2,1-5H3 |
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| InChIKey | MRVUUWNOPWSFFD-UHFFFAOYSA-N |
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| XLogP | 6.94 |
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| TPSA | 50.94 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 496.10 |
| LogP ≤ 5 | 6.94 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol?
The IUPAC name of [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol (CID 58338448) is [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol.
What is the SMILES notation for [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol?
The canonical SMILES for [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol is CC(C)(C)[Si](C)(C)n1cc(C(O)c2ccc(CCc3ccc(Cl)cc3)nc2F)c2cccnc21.
What is the InChIKey of [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol?
The InChIKey is MRVUUWNOPWSFFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN3OSi/c1-27(2,3)34(4,5)32-17-23(21-7-6-16-30-26(21)32)24(33)22-15-14-20(31-25(22)29)13-10-18-8-11-19(28)12-9-18/h6-9,11-12,14-17,24,33H,10,13H2,1-5H3.
What are the key properties of [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol?
[1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol has a molecular weight of 496.10 g/mol, XLogP of 6.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(dimethyl)silyl]pyrrolo[2,3-b]pyridin-3-yl]-[6-[2-(4-chlorophenyl)ethyl]-2-fluoro-3-pyridinyl]methanol is sourced from PubChem (CID 58338448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).