About 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 86764668) has the molecular formula C30H22IN3O5
and a molecular weight of 631.43 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid.
Molecular Properties
| Compound Name | 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid |
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| PubChem CID | 86764668 |
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| Molecular Formula | C30H22IN3O5 |
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| Molecular Weight | 631.43 g/mol |
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| Exact Mass | 631.06 |
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| IUPAC Name | 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid |
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| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
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| InChI | InChI=1S/C30H22IN3O5/c1-34-24-16-25(35)23(30(38)39)15-22(24)26(31)27(34)19-8-5-9-21(14-19)33-29(37)28(36)32-20-12-10-18(11-13-20)17-6-3-2-4-7-17/h2-16,35H,1H3,(H,32,36)(H,33,37)(H,38,39) |
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| InChIKey | FHXHSGHVLJCOPB-UHFFFAOYSA-N |
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| XLogP | 6.10 |
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| TPSA | 120.66 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 631.43 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 4 |
| 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 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid (CID 86764668) is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccccc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is FHXHSGHVLJCOPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22IN3O5/c1-34-24-16-25(35)23(30(38)39)15-22(24)26(31)27(34)19-8-5-9-21(14-19)33-29(37)28(36)32-20-12-10-18(11-13-20)17-6-3-2-4-7-17/h2-16,35H,1H3,(H,32,36)(H,33,37)(H,38,39).
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 631.43 g/mol, XLogP of 6.10, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(4-phenylanilino)acetyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 86764668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).