About N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1366686) has the molecular formula C28H24N4O5
and a molecular weight of 496.52 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide |
|---|
| PubChem CID | 1366686 |
|---|
| Molecular Formula | C28H24N4O5 |
|---|
| Molecular Weight | 496.52 g/mol |
|---|
| Exact Mass | 496.17 |
|---|
| IUPAC Name | N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide |
|---|
| SMILES | CCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 |
|---|
| InChI | InChI=1S/C28H24N4O5/c1-2-14-32-22-11-7-6-10-20(22)25(28(32)35)30-31-27(34)21(29-26(33)19-8-4-3-5-9-19)15-18-12-13-23-24(16-18)37-17-36-23/h3-13,15-16,35H,2,14,17H2,1H3,(H,29,33)/b21-15?,31-30+ |
|---|
| InChIKey | XBPUFNMDCDFLPY-SVFYQBGISA-N |
|---|
| XLogP | 5.57 |
|---|
| TPSA | 114.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 496.52 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide 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 N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 1366686) is N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is CCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XBPUFNMDCDFLPY-SVFYQBGISA-N. The full InChI is InChI=1S/C28H24N4O5/c1-2-14-32-22-11-7-6-10-20(22)25(28(32)35)30-31-27(34)21(29-26(33)19-8-4-3-5-9-19)15-18-12-13-23-24(16-18)37-17-36-23/h3-13,15-16,35H,2,14,17H2,1H3,(H,29,33)/b21-15?,31-30+.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 496.52 g/mol, XLogP of 5.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-[(2-hydroxy-1-propylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1366686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).