About 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid
3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid (PubChem CID 53363889) has the molecular formula C21H21N3O4
and a molecular weight of 379.42 g/mol. Its IUPAC name is 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid |
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| PubChem CID | 53363889 |
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| Molecular Formula | C21H21N3O4 |
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| Molecular Weight | 379.42 g/mol |
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| Exact Mass | 379.15 |
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| IUPAC Name | 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid |
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| SMILES | O=C(/C=C/c1ccc(CNCCc2c(C(=O)O)[nH]c3ccccc23)cc1)NO |
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| InChI | InChI=1S/C21H21N3O4/c25-19(24-28)10-9-14-5-7-15(8-6-14)13-22-12-11-17-16-3-1-2-4-18(16)23-20(17)21(26)27/h1-10,22-23,28H,11-13H2,(H,24,25)(H,26,27)/b10-9+ |
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| InChIKey | XYFCZPVZOGHAKD-MDZDMXLPSA-N |
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| XLogP | 2.72 |
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| TPSA | 114.45 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 28 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 379.42 |
| LogP ≤ 5 | 2.72 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid (CID 53363889) is 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid is O=C(/C=C/c1ccc(CNCCc2c(C(=O)O)[nH]c3ccccc23)cc1)NO.
What is the InChIKey of 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid?
The InChIKey is XYFCZPVZOGHAKD-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H21N3O4/c25-19(24-28)10-9-14-5-7-15(8-6-14)13-22-12-11-17-16-3-1-2-4-18(16)23-20(17)21(26)27/h1-10,22-23,28H,11-13H2,(H,24,25)(H,26,27)/b10-9+.
What are the key properties of 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid?
3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid has a molecular weight of 379.42 g/mol, XLogP of 2.72, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]methylamino]ethyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 53363889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).