About tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate
tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (PubChem CID 146486235) has the molecular formula C30H34FN3O4
and a molecular weight of 519.62 g/mol. Its IUPAC name is tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate |
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| PubChem CID | 146486235 |
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| Molecular Formula | C30H34FN3O4 |
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| Molecular Weight | 519.62 g/mol |
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| Exact Mass | 519.25 |
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| IUPAC Name | tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate |
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| SMILES | CCOC(=O)C1CC1c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12 |
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| InChI | InChI=1S/C30H34FN3O4/c1-8-37-28(35)21-13-20(21)26-22-14-24-18(15-32-34(24)29(36)38-30(5,6)7)12-25(22)33(27(26)16(2)3)19-9-10-23(31)17(4)11-19/h9-12,14-16,20-21H,8,13H2,1-7H3 |
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| InChIKey | OSGYOLKRRSSZRS-UHFFFAOYSA-N |
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| XLogP | 7.00 |
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| TPSA | 75.35 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 519.62 |
| LogP ≤ 5 | 7.00 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The IUPAC name of tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate (CID 146486235) is tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is CCOC(=O)C1CC1c1c(C(C)C)n(-c2ccc(F)c(C)c2)c2cc3cnn(C(=O)OC(C)(C)C)c3cc12.
What is the InChIKey of tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
The InChIKey is OSGYOLKRRSSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN3O4/c1-8-37-28(35)21-13-20(21)26-22-14-24-18(15-32-34(24)29(36)38-30(5,6)7)12-25(22)33(27(26)16(2)3)19-9-10-23(31)17(4)11-19/h9-12,14-16,20-21H,8,13H2,1-7H3.
What are the key properties of tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate?
tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate has a molecular weight of 519.62 g/mol, XLogP of 7.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2-ethoxycarbonylcyclopropyl)-5-(4-fluoro-3-methylphenyl)-6-propan-2-ylpyrrolo[2,3-f]indazole-1-carboxylate is sourced from PubChem (CID 146486235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).