About 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide
2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide (PubChem CID 92530343) has the molecular formula C17H12Cl2N4O4
and a molecular weight of 407.21 g/mol. Its IUPAC name is 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide.
Molecular Properties
| Compound Name | 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide |
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| PubChem CID | 92530343 |
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| Molecular Formula | C17H12Cl2N4O4 |
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| Molecular Weight | 407.21 g/mol |
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| Exact Mass | 406.02 |
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| IUPAC Name | 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide |
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| SMILES | N#CCC(=O)N/N=C(/C[C@]1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccco1 |
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| InChI | InChI=1S/C17H12Cl2N4O4/c18-9-3-4-10(19)15-14(9)17(26,16(25)21-15)8-11(12-2-1-7-27-12)22-23-13(24)5-6-20/h1-4,7,26H,5,8H2,(H,21,25)(H,23,24)/b22-11-/t17-/m1/s1 |
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| InChIKey | MNZABRQENXPLLL-FIJRTHIRSA-N |
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| XLogP | 2.55 |
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| TPSA | 127.72 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 27 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 407.21 |
| LogP ≤ 5 | 2.55 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide?
The IUPAC name of 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide (CID 92530343) is 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide.
What is the SMILES notation for 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide?
The canonical SMILES for 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide is N#CCC(=O)N/N=C(/C[C@]1(O)C(=O)Nc2c(Cl)ccc(Cl)c21)c1ccco1.
What is the InChIKey of 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide?
The InChIKey is MNZABRQENXPLLL-FIJRTHIRSA-N. The full InChI is InChI=1S/C17H12Cl2N4O4/c18-9-3-4-10(19)15-14(9)17(26,16(25)21-15)8-11(12-2-1-7-27-12)22-23-13(24)5-6-20/h1-4,7,26H,5,8H2,(H,21,25)(H,23,24)/b22-11-/t17-/m1/s1.
What are the key properties of 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide?
2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide has a molecular weight of 407.21 g/mol, XLogP of 2.55, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[(Z)-[2-[(3R)-4,7-dichloro-3-hydroxy-2-oxo-1H-indol-3-yl]-1-(furan-2-yl)ethylidene]amino]acetamide is sourced from PubChem (CID 92530343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).