About [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite
[6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite (PubChem CID 145211706) has the molecular formula C22H25IN4O2S
and a molecular weight of 536.44 g/mol. Its IUPAC name is [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite.
Molecular Properties
| Compound Name | [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite |
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| PubChem CID | 145211706 |
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| Molecular Formula | C22H25IN4O2S |
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| Molecular Weight | 536.44 g/mol |
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| Exact Mass | 536.07 |
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| IUPAC Name | [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite |
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| SMILES | CC(=O)N1CCC(c2cc3c(cc2C)cc(C(=O)/C(C#N)=C/N(C)C)n3SI)CC1 |
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| InChI | InChI=1S/C22H25IN4O2S/c1-14-9-17-10-21(22(29)18(12-24)13-25(3)4)27(30-23)20(17)11-19(14)16-5-7-26(8-6-16)15(2)28/h9-11,13,16H,5-8H2,1-4H3/b18-13+ |
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| InChIKey | MAFNQXDTNOAWJO-QGOAFFKASA-N |
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| XLogP | 4.67 |
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| TPSA | 69.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 536.44 |
| LogP ≤ 5 | 4.67 |
| 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-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite?
The IUPAC name of [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite (CID 145211706) is [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite.
What is the SMILES notation for [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite?
The canonical SMILES for [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite is CC(=O)N1CCC(c2cc3c(cc2C)cc(C(=O)/C(C#N)=C/N(C)C)n3SI)CC1.
What is the InChIKey of [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite?
The InChIKey is MAFNQXDTNOAWJO-QGOAFFKASA-N. The full InChI is InChI=1S/C22H25IN4O2S/c1-14-9-17-10-21(22(29)18(12-24)13-25(3)4)27(30-23)20(17)11-19(14)16-5-7-26(8-6-16)15(2)28/h9-11,13,16H,5-8H2,1-4H3/b18-13+.
What are the key properties of [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite?
[6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite has a molecular weight of 536.44 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-acetylpiperidin-4-yl)-2-[(E)-2-cyano-3-(dimethylamino)prop-2-enoyl]-5-methylindol-1-yl] thiohypoiodite is sourced from PubChem (CID 145211706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).