About 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole
1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole (PubChem CID 176798781) has the molecular formula C30H24F2N4O4S
and a molecular weight of 574.61 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole.
Molecular Properties
| Compound Name | 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole |
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| PubChem CID | 176798781 |
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| Molecular Formula | C30H24F2N4O4S |
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| Molecular Weight | 574.61 g/mol |
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| Exact Mass | 574.15 |
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| IUPAC Name | 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole |
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| SMILES | [C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c2Cc2ccn(C3CCCCO3)n2)ccc1F |
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| InChI | InChI=1S/C30H24F2N4O4S/c1-33-27-18-21(10-11-25(27)31)40-30-24(17-20-12-14-35(34-20)29-9-5-6-16-39-29)23-13-15-36(28(23)19-26(30)32)41(37,38)22-7-3-2-4-8-22/h2-4,7-8,10-15,18-19,29H,5-6,9,16-17H2 |
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| InChIKey | DXECJCRHNYJMNZ-UHFFFAOYSA-N |
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| XLogP | 6.99 |
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| TPSA | 79.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 574.61 |
| LogP ≤ 5 | 6.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole?
The IUPAC name of 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole (CID 176798781) is 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole.
What is the SMILES notation for 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole?
The canonical SMILES for 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole is [C-]#[N+]c1cc(Oc2c(F)cc3c(ccn3S(=O)(=O)c3ccccc3)c2Cc2ccn(C3CCCCO3)n2)ccc1F.
What is the InChIKey of 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole?
The InChIKey is DXECJCRHNYJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O4S/c1-33-27-18-21(10-11-25(27)31)40-30-24(17-20-12-14-35(34-20)29-9-5-6-16-39-29)23-13-15-36(28(23)19-26(30)32)41(37,38)22-7-3-2-4-8-22/h2-4,7-8,10-15,18-19,29H,5-6,9,16-17H2.
What are the key properties of 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole?
1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole has a molecular weight of 574.61 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-6-fluoro-5-(4-fluoro-3-isocyanophenoxy)-4-[[1-(oxan-2-yl)pyrazol-3-yl]methyl]indole is sourced from PubChem (CID 176798781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).