About 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid (PubChem CID 86764998) has the molecular formula C21H15IN4O5S
and a molecular weight of 562.35 g/mol. Its IUPAC name is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid.
Molecular Properties
| Compound Name | 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid |
|---|
| PubChem CID | 86764998 |
|---|
| Molecular Formula | C21H15IN4O5S |
|---|
| Molecular Weight | 562.35 g/mol |
|---|
| Exact Mass | 561.98 |
|---|
| IUPAC Name | 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid |
|---|
| SMILES | Cn1c(-c2cccc(NC(=O)C(=O)Nc3nccs3)c2)c(I)c2cc(C(=O)O)c(O)cc21 |
|---|
| InChI | InChI=1S/C21H15IN4O5S/c1-26-14-9-15(27)13(20(30)31)8-12(14)16(22)17(26)10-3-2-4-11(7-10)24-18(28)19(29)25-21-23-5-6-32-21/h2-9,27H,1H3,(H,24,28)(H,30,31)(H,23,25,29) |
|---|
| InChIKey | ISCNFGPBYOIIPC-UHFFFAOYSA-N |
|---|
| XLogP | 3.89 |
|---|
| TPSA | 133.55 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 4 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 562.35 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-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 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The IUPAC name of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid (CID 86764998) is 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid.
What is the SMILES notation for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The canonical SMILES for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid is Cn1c(-c2cccc(NC(=O)C(=O)Nc3nccs3)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-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
The InChIKey is ISCNFGPBYOIIPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15IN4O5S/c1-26-14-9-15(27)13(20(30)31)8-12(14)16(22)17(26)10-3-2-4-11(7-10)24-18(28)19(29)25-21-23-5-6-32-21/h2-9,27H,1H3,(H,24,28)(H,30,31)(H,23,25,29).
What are the key properties of 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid?
6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid has a molecular weight of 562.35 g/mol, XLogP of 3.89, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-iodo-1-methyl-2-[3-[[2-oxo-2-(1,3-thiazol-2-ylamino)acetyl]amino]phenyl]indole-5-carboxylic acid is sourced from PubChem (CID 86764998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).