About [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite
[2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite (PubChem CID 134448477) has the molecular formula C17H18FIN4OS2
and a molecular weight of 504.39 g/mol. Its IUPAC name is [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite.
Molecular Properties
| Compound Name | [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite |
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| PubChem CID | 134448477 |
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| Molecular Formula | C17H18FIN4OS2 |
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| Molecular Weight | 504.39 g/mol |
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| Exact Mass | 504.00 |
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| IUPAC Name | [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite |
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| SMILES | CN/C=C(\C#N)C(=O)c1cc2cc(C)c(NSCCCF)cc2n1SI |
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| InChI | InChI=1S/C17H18FIN4OS2/c1-11-6-12-7-16(17(24)13(9-20)10-21-2)23(26-19)15(12)8-14(11)22-25-5-3-4-18/h6-8,10,21-22H,3-5H2,1-2H3/b13-10+ |
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| InChIKey | GRUCRJAMKXDJRG-JLHYYAGUSA-N |
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| XLogP | 5.03 |
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| TPSA | 69.85 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 26 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 504.39 |
| LogP ≤ 5 | 5.03 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite (CID 134448477) is [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite is CN/C=C(\C#N)C(=O)c1cc2cc(C)c(NSCCCF)cc2n1SI.
What is the InChIKey of [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
The InChIKey is GRUCRJAMKXDJRG-JLHYYAGUSA-N. The full InChI is InChI=1S/C17H18FIN4OS2/c1-11-6-12-7-16(17(24)13(9-20)10-21-2)23(26-19)15(12)8-14(11)22-25-5-3-4-18/h6-8,10,21-22H,3-5H2,1-2H3/b13-10+.
What are the key properties of [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite?
[2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite has a molecular weight of 504.39 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-2-cyano-3-(methylamino)prop-2-enoyl]-6-(3-fluoropropylsulfanylamino)-5-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 134448477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).