About 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione
5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione (PubChem CID 46884312) has the molecular formula C30H25ClN4O6
and a molecular weight of 573.01 g/mol. Its IUPAC name is 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione.
Molecular Properties
| Compound Name | 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione |
|---|
| PubChem CID | 46884312 |
|---|
| Molecular Formula | C30H25ClN4O6 |
|---|
| Molecular Weight | 573.01 g/mol |
|---|
| Exact Mass | 572.15 |
|---|
| IUPAC Name | 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione |
|---|
| SMILES | COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(CC(O)CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)cc1 |
|---|
| InChI | InChI=1S/C30H25ClN4O6/c1-40-23-10-6-19(7-11-23)8-13-27(37)24-4-2-3-5-28(24)41-18-21-15-34(33-32-21)16-22(36)17-35-26-12-9-20(31)14-25(26)29(38)30(35)39/h2-15,22,36H,16-18H2,1H3/b13-8+ |
|---|
| InChIKey | TWSCNFIHKPFUCP-MDWZMJQESA-N |
|---|
| XLogP | 4.01 |
|---|
| TPSA | 123.85 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 11 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 573.01 |
| LogP ≤ 5 | 4.01 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione 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 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
The IUPAC name of 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione (CID 46884312) is 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione.
What is the SMILES notation for 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
The canonical SMILES for 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione is COc1ccc(/C=C/C(=O)c2ccccc2OCc2cn(CC(O)CN3C(=O)C(=O)c4cc(Cl)ccc43)nn2)cc1.
What is the InChIKey of 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
The InChIKey is TWSCNFIHKPFUCP-MDWZMJQESA-N. The full InChI is InChI=1S/C30H25ClN4O6/c1-40-23-10-6-19(7-11-23)8-13-27(37)24-4-2-3-5-28(24)41-18-21-15-34(33-32-21)16-22(36)17-35-26-12-9-20(31)14-25(26)29(38)30(35)39/h2-15,22,36H,16-18H2,1H3/b13-8+.
What are the key properties of 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione?
5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione has a molecular weight of 573.01 g/mol, XLogP of 4.01, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-[2-hydroxy-3-[4-[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]methyl]triazol-1-yl]propyl]indole-2,3-dione is sourced from PubChem (CID 46884312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).