About 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid
6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86764886) has the molecular formula C27H20IN5O5
and a molecular weight of 621.39 g/mol. Its IUPAC name is 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid.
Molecular Properties
| Compound Name | 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid |
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| PubChem CID | 86764886 |
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| Molecular Formula | C27H20IN5O5 |
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| Molecular Weight | 621.39 g/mol |
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| Exact Mass | 621.05 |
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| IUPAC Name | 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid |
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| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-n4ccnc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
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| InChI | InChI=1S/C27H20IN5O5/c1-32-21-13-22(34)20(27(37)38)12-19(21)23(28)24(32)15-3-2-4-17(11-15)31-26(36)25(35)30-16-5-7-18(8-6-16)33-10-9-29-14-33/h2-14,34H,1H3,(H,30,35)(H,31,36)(H,37,38) |
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| InChIKey | RKIMISXMQOTENZ-UHFFFAOYSA-N |
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| XLogP | 4.62 |
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| TPSA | 138.48 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 621.39 |
| LogP ≤ 5 | 4.62 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid (CID 86764886) is 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-n4ccnc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is RKIMISXMQOTENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20IN5O5/c1-32-21-13-22(34)20(27(37)38)12-19(21)23(28)24(32)15-3-2-4-17(11-15)31-26(36)25(35)30-16-5-7-18(8-6-16)33-10-9-29-14-33/h2-14,34H,1H3,(H,30,35)(H,31,36)(H,37,38).
What are the key properties of 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid?
6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 621.39 g/mol, XLogP of 4.62, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[3-[[2-(4-imidazol-1-ylanilino)-2-oxoacetyl]amino]phenyl]-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).