About 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid
3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid (PubChem CID 69380004) has the molecular formula C27H26ClN3O3
and a molecular weight of 475.98 g/mol. Its IUPAC name is 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid.
Molecular Properties
| Compound Name | 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid |
|---|
| PubChem CID | 69380004 |
|---|
| Molecular Formula | C27H26ClN3O3 |
|---|
| Molecular Weight | 475.98 g/mol |
|---|
| Exact Mass | 475.17 |
|---|
| IUPAC Name | 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid |
|---|
| SMILES | CN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1 |
|---|
| InChI | InChI=1S/C27H26ClN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14- |
|---|
| InChIKey | OVNUWNPHFDCRKJ-UCQKPKSFSA-N |
|---|
| XLogP | 5.66 |
|---|
| TPSA | 81.67 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 475.98 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
|---|
Analyze 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic 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 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid (CID 69380004) is 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid is CN(C)Cc1ccc(Nc2cc(CCC(=O)O)ccc2/C=C2\C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid?
The InChIKey is OVNUWNPHFDCRKJ-UCQKPKSFSA-N. The full InChI is InChI=1S/C27H26ClN3O3/c1-31(2)16-18-4-9-21(10-5-18)29-24-13-17(6-12-26(32)33)3-7-19(24)14-23-22-11-8-20(28)15-25(22)30-27(23)34/h3-5,7-11,13-15,29H,6,12,16H2,1-2H3,(H,30,34)(H,32,33)/b23-14-.
What are the key properties of 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid?
3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid has a molecular weight of 475.98 g/mol, XLogP of 5.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(6-chloro-2-oxo-1H-indol-3-ylidene)methyl]-3-[4-[(dimethylamino)methyl]anilino]phenyl]propanoic acid is sourced from PubChem (CID 69380004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).