About N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide
N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 3817377) has the molecular formula C29H23N5O5
and a molecular weight of 521.53 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
Molecular Properties
| Compound Name | N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide |
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| PubChem CID | 3817377 |
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| Molecular Formula | C29H23N5O5 |
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| Molecular Weight | 521.53 g/mol |
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| Exact Mass | 521.17 |
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| IUPAC Name | N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide |
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| SMILES | N#CCCCn1c(O)c(/N=N/C(=O)C(=Cc2ccc3c(c2)OCO3)NC(=O)c2ccccc2)c2ccccc21 |
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| InChI | InChI=1S/C29H23N5O5/c30-14-6-7-15-34-23-11-5-4-10-21(23)26(29(34)37)32-33-28(36)22(31-27(35)20-8-2-1-3-9-20)16-19-12-13-24-25(17-19)39-18-38-24/h1-5,8-13,16-17,37H,6-7,15,18H2,(H,31,35)/b22-16?,33-32+ |
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| InChIKey | XAKLFDOJWRVFAN-IQINYDOISA-N |
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| XLogP | 5.46 |
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| TPSA | 138.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.53 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 3817377) is N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide is N#CCCCn1c(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-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XAKLFDOJWRVFAN-IQINYDOISA-N. The full InChI is InChI=1S/C29H23N5O5/c30-14-6-7-15-34-23-11-5-4-10-21(23)26(29(34)37)32-33-28(36)22(31-27(35)20-8-2-1-3-9-20)16-19-12-13-24-25(17-19)39-18-38-24/h1-5,8-13,16-17,37H,6-7,15,18H2,(H,31,35)/b22-16?,33-32+.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide?
N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 521.53 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)-3-[[1-(3-cyanopropyl)-2-hydroxyindol-3-yl]diazenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 3817377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).