About 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86764774) has the molecular formula C26H19BrIN3O5
and a molecular weight of 660.26 g/mol. Its IUPAC name is 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
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| PubChem CID | 86764774 |
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| Molecular Formula | C26H19BrIN3O5 |
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| Molecular Weight | 660.26 g/mol |
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| Exact Mass | 658.96 |
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| IUPAC Name | 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
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| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)N3CCc4cc(Br)ccc43)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
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| InChI | InChI=1S/C26H19BrIN3O5/c1-30-20-12-21(32)18(26(35)36)11-17(20)22(28)23(30)14-3-2-4-16(10-14)29-24(33)25(34)31-8-7-13-9-15(27)5-6-19(13)31/h2-6,9-12,32H,7-8H2,1H3,(H,29,33)(H,35,36) |
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| InChIKey | LCDSSDGXFYFROH-UHFFFAOYSA-N |
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| XLogP | 5.14 |
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| TPSA | 111.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 660.26 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86764774) is 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)N3CCc4cc(Br)ccc43)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is LCDSSDGXFYFROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrIN3O5/c1-30-20-12-21(32)18(26(35)36)11-17(20)22(28)23(30)14-3-2-4-16(10-14)29-24(33)25(34)31-8-7-13-9-15(27)5-6-19(13)31/h2-6,9-12,32H,7-8H2,1H3,(H,29,33)(H,35,36).
What are the key properties of 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 660.26 g/mol, XLogP of 5.14, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(5-bromo-2,3-dihydroindol-1-yl)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).