About 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86763452) has the molecular formula C31H21IN4O5
and a molecular weight of 656.44 g/mol. Its IUPAC name is 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
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| PubChem CID | 86763452 |
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| Molecular Formula | C31H21IN4O5 |
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| Molecular Weight | 656.44 g/mol |
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| Exact Mass | 656.06 |
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| IUPAC Name | 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
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| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccc(C#N)cc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
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| InChI | InChI=1S/C31H21IN4O5/c1-36-25-15-26(37)24(31(40)41)14-23(25)27(32)28(36)20-5-3-7-22(13-20)35-30(39)29(38)34-21-6-2-4-19(12-21)18-10-8-17(16-33)9-11-18/h2-15,37H,1H3,(H,34,38)(H,35,39)(H,40,41) |
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| InChIKey | KRYBHQBUWQPDQQ-UHFFFAOYSA-N |
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| XLogP | 5.97 |
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| TPSA | 144.45 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 656.44 |
| LogP ≤ 5 | 5.97 |
| 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-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86763452) is 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3cccc(-c4ccc(C#N)cc4)c3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is KRYBHQBUWQPDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21IN4O5/c1-36-25-15-26(37)24(31(40)41)14-23(25)27(32)28(36)20-5-3-7-22(13-20)35-30(39)29(38)34-21-6-2-4-19(12-21)18-10-8-17(16-33)9-11-18/h2-15,37H,1H3,(H,34,38)(H,35,39)(H,40,41).
What are the key properties of 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid has a molecular weight of 656.44 g/mol, XLogP of 5.97, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-[3-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86763452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).