About N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 135419577) has the molecular formula C29H29N5O3
and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide |
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| PubChem CID | 135419577 |
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| Molecular Formula | C29H29N5O3 |
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| Molecular Weight | 495.58 g/mol |
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| Exact Mass | 495.23 |
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| IUPAC Name | N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide |
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| SMILES | CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1 |
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| InChI | InChI=1S/C29H29N5O3/c1-4-34(5-2)22-17-15-20(16-18-22)19-24(30-27(35)21-11-7-6-8-12-21)28(36)32-31-26-23-13-9-10-14-25(23)33(3)29(26)37/h6-19,37H,4-5H2,1-3H3,(H,30,35)/b24-19+,32-31+ |
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| InChIKey | ADHLHLVMOXRSAL-GGOHEKFOSA-N |
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| XLogP | 5.81 |
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| TPSA | 99.29 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 495.58 |
| LogP ≤ 5 | 5.81 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 135419577) is N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is CCN(CC)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)/N=N/c2c(O)n(C)c3ccccc23)cc1.
What is the InChIKey of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is ADHLHLVMOXRSAL-GGOHEKFOSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-4-34(5-2)22-17-15-20(16-18-22)19-24(30-27(35)21-11-7-6-8-12-21)28(36)32-31-26-23-13-9-10-14-25(23)33(3)29(26)37/h6-19,37H,4-5H2,1-3H3,(H,30,35)/b24-19+,32-31+.
What are the key properties of N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 495.58 g/mol, XLogP of 5.81, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(diethylamino)phenyl]-3-[(2-hydroxy-1-methylindol-3-yl)diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 135419577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).