About 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid
2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (PubChem CID 86763339) has the molecular formula C31H21IN4O5
and a molecular weight of 656.44 g/mol. Its IUPAC name is 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid.
Molecular Properties
| Compound Name | 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
|---|
| PubChem CID | 86763339 |
|---|
| Molecular Formula | C31H21IN4O5 |
|---|
| Molecular Weight | 656.44 g/mol |
|---|
| Exact Mass | 656.06 |
|---|
| IUPAC Name | 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid |
|---|
| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccc(C#N)cc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
|---|
| InChI | InChI=1S/C31H21IN4O5/c1-36-25-15-26(37)24(31(40)41)14-23(25)27(32)28(36)20-3-2-4-22(13-20)35-30(39)29(38)34-21-11-9-19(10-12-21)18-7-5-17(16-33)6-8-18/h2-15,37H,1H3,(H,34,38)(H,35,39)(H,40,41) |
|---|
| InChIKey | MFKUFVTVUGLDLG-UHFFFAOYSA-N |
|---|
| XLogP | 5.97 |
|---|
| TPSA | 144.45 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| 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'} |
|---|
Analyze 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid (CID 86763339) is 2-[3-[[2-[4-(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-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3ccc(-c4ccc(C#N)cc4)cc3)c2)c(I)c2cc(C(=O)O)c(O)cc21.
What is the InChIKey of 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
The InChIKey is MFKUFVTVUGLDLG-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)20-3-2-4-22(13-20)35-30(39)29(38)34-21-11-9-19(10-12-21)18-7-5-17(16-33)6-8-18/h2-15,37H,1H3,(H,34,38)(H,35,39)(H,40,41).
What are the key properties of 2-[3-[[2-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid?
2-[3-[[2-[4-(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-[4-(4-cyanophenyl)anilino]-2-oxoacetyl]amino]phenyl]-6-hydroxy-3-iodo-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 86763339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).