About methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate
methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (PubChem CID 146486356) has the molecular formula C33H30FN3O5S
and a molecular weight of 599.68 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.
Molecular Properties
| Compound Name | methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate |
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| PubChem CID | 146486356 |
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| Molecular Formula | C33H30FN3O5S |
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| Molecular Weight | 599.68 g/mol |
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| Exact Mass | 599.19 |
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| IUPAC Name | methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate |
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| SMILES | COC(=O)C12CC(c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2 |
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| InChI | InChI=1S/C33H30FN3O5S/c1-41-31(38)33-18-32(19-33,20-33)29-26-16-27-22(17-35-37(27)43(39,40)25-5-3-2-4-6-25)15-28(26)36(24-9-7-23(34)8-10-24)30(29)21-11-13-42-14-12-21/h2-10,15-17,21H,11-14,18-20H2,1H3 |
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| InChIKey | NTKPJLPEBMXRCG-UHFFFAOYSA-N |
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| XLogP | 5.84 |
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| TPSA | 92.42 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 599.68 |
| LogP ≤ 5 | 5.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-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-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate (CID 146486356) is methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is COC(=O)C12CC(c3c(C4CCOCC4)n(-c4ccc(F)cc4)c4cc5cnn(S(=O)(=O)c6ccccc6)c5cc34)(C1)C2.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
The InChIKey is NTKPJLPEBMXRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FN3O5S/c1-41-31(38)33-18-32(19-33,20-33)29-26-16-27-22(17-35-37(27)43(39,40)25-5-3-2-4-6-25)15-28(26)36(24-9-7-23(34)8-10-24)30(29)21-11-13-42-14-12-21/h2-10,15-17,21H,11-14,18-20H2,1H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate?
methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate has a molecular weight of 599.68 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]bicyclo[1.1.1]pentane-1-carboxylate is sourced from PubChem (CID 146486356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).