About 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86764669) has the molecular formula C31H23ClIN3O6
and a molecular weight of 695.90 g/mol. Its IUPAC name is 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
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| PubChem CID | 86764669 |
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| Molecular Formula | C31H23ClIN3O6 |
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| Molecular Weight | 695.90 g/mol |
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| Exact Mass | 695.03 |
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| IUPAC Name | 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
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| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(OCc4ccccc4)c(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
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| InChI | InChI=1S/C31H23ClIN3O6/c1-36-24-15-25(37)22(31(40)41)14-21(24)27(33)28(36)18-8-5-9-19(12-18)34-29(38)30(39)35-20-10-11-26(23(32)13-20)42-16-17-6-3-2-4-7-17/h2-15,37H,16H2,1H3,(H,34,38)(H,35,39)(H,40,41) |
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| InChIKey | UTBADYWVJGFMEB-UHFFFAOYSA-N |
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| XLogP | 6.66 |
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| TPSA | 129.89 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 695.90 |
| LogP ≤ 5 | 6.66 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86764669) is 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(OCc4ccccc4)c(Cl)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is UTBADYWVJGFMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClIN3O6/c1-36-24-15-25(37)22(31(40)41)14-21(24)27(33)28(36)18-8-5-9-19(12-18)34-29(38)30(39)35-20-10-11-26(23(32)13-20)42-16-17-6-3-2-4-7-17/h2-15,37H,16H2,1H3,(H,34,38)(H,35,39)(H,40,41).
What are the key properties of 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 695.90 g/mol, XLogP of 6.66, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-chloro-4-phenylmethoxyanilino)-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86764669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).