About methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate
methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate (PubChem CID 146522318) has the molecular formula C32H30FN3O4S
and a molecular weight of 571.67 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate |
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| PubChem CID | 146522318 |
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| Molecular Formula | C32H30FN3O4S |
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| Molecular Weight | 571.67 g/mol |
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| Exact Mass | 571.19 |
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| IUPAC Name | methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate |
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| SMILES | COC(=O)C12CC(C1)C(c1c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc13)C2 |
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| InChI | InChI=1S/C32H30FN3O4S/c1-19(2)30-29(26-17-32(31(37)40-3)15-21(26)16-32)25-14-27-20(13-28(25)35(30)23-11-9-22(33)10-12-23)18-34-36(27)41(38,39)24-7-5-4-6-8-24/h4-14,18-19,21,26H,15-17H2,1-3H3 |
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| InChIKey | YSVKFCCPSYLIIA-UHFFFAOYSA-N |
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| XLogP | 6.54 |
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| TPSA | 83.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 571.67 |
| LogP ≤ 5 | 6.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate (CID 146522318) is methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate is COC(=O)C12CC(C1)C(c1c(C(C)C)n(-c3ccc(F)cc3)c3cc4cnn(S(=O)(=O)c5ccccc5)c4cc13)C2.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate?
The InChIKey is YSVKFCCPSYLIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN3O4S/c1-19(2)30-29(26-17-32(31(37)40-3)15-21(26)16-32)25-14-27-20(13-28(25)35(30)23-11-9-22(33)10-12-23)18-34-36(27)41(38,39)24-7-5-4-6-8-24/h4-14,18-19,21,26H,15-17H2,1-3H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate?
methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate has a molecular weight of 571.67 g/mol, XLogP of 6.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-propan-2-ylpyrrolo[2,3-f]indazol-7-yl]bicyclo[2.1.1]hexane-1-carboxylate is sourced from PubChem (CID 146522318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).