About [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite
[6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite (PubChem CID 134448507) has the molecular formula C25H34FIN4OS
and a molecular weight of 584.54 g/mol. Its IUPAC name is [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite.
Molecular Properties
| Compound Name | [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite |
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| PubChem CID | 134448507 |
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| Molecular Formula | C25H34FIN4OS |
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| Molecular Weight | 584.54 g/mol |
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| Exact Mass | 584.15 |
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| IUPAC Name | [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite |
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| SMILES | CCCN(CCCc1cc2c(cc1F)cc(C(=O)/C(C#N)=C/N(C)CC)n2SI)C(C)CC |
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| InChI | InChI=1S/C25H34FIN4OS/c1-6-11-30(18(4)7-2)12-9-10-19-14-23-20(13-22(19)26)15-24(31(23)33-27)25(32)21(16-28)17-29(5)8-3/h13-15,17-18H,6-12H2,1-5H3/b21-17+ |
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| InChIKey | RXXDHDCSCAVLSL-HEHNFIMWSA-N |
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| XLogP | 6.61 |
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| TPSA | 52.27 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.54 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
The IUPAC name of [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite (CID 134448507) is [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite.
What is the SMILES notation for [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
The canonical SMILES for [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite is CCCN(CCCc1cc2c(cc1F)cc(C(=O)/C(C#N)=C/N(C)CC)n2SI)C(C)CC.
What is the InChIKey of [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
The InChIKey is RXXDHDCSCAVLSL-HEHNFIMWSA-N. The full InChI is InChI=1S/C25H34FIN4OS/c1-6-11-30(18(4)7-2)12-9-10-19-14-23-20(13-22(19)26)15-24(31(23)33-27)25(32)21(16-28)17-29(5)8-3/h13-15,17-18H,6-12H2,1-5H3/b21-17+.
What are the key properties of [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite?
[6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite has a molecular weight of 584.54 g/mol, XLogP of 6.61, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-[butan-2-yl(propyl)amino]propyl]-2-[(E)-2-cyano-3-[ethyl(methyl)amino]prop-2-enoyl]-5-fluoroindol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).