About 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid (PubChem CID 87841627) has the molecular formula C25H24FN3O4
and a molecular weight of 449.48 g/mol. Its IUPAC name is 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid |
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| PubChem CID | 87841627 |
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| Molecular Formula | C25H24FN3O4 |
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| Molecular Weight | 449.48 g/mol |
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| Exact Mass | 449.18 |
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| IUPAC Name | 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid |
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| SMILES | CCCO/N=C(\Cn1c(C(=O)O)c(CC)c2ccccc21)c1cc(-c2ccc(F)cc2)no1 |
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| InChI | InChI=1S/C25H24FN3O4/c1-3-13-32-27-21(23-14-20(28-33-23)16-9-11-17(26)12-10-16)15-29-22-8-6-5-7-19(22)18(4-2)24(29)25(30)31/h5-12,14H,3-4,13,15H2,1-2H3,(H,30,31)/b27-21+ |
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| InChIKey | UYMFESPPNHLMDI-SZXQPVLSSA-N |
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| XLogP | 5.53 |
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| TPSA | 89.85 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 449.48 |
| LogP ≤ 5 | 5.53 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_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-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid?
The IUPAC name of 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid (CID 87841627) is 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid is CCCO/N=C(\Cn1c(C(=O)O)c(CC)c2ccccc21)c1cc(-c2ccc(F)cc2)no1.
What is the InChIKey of 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid?
The InChIKey is UYMFESPPNHLMDI-SZXQPVLSSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-3-13-32-27-21(23-14-20(28-33-23)16-9-11-17(26)12-10-16)15-29-22-8-6-5-7-19(22)18(4-2)24(29)25(30)31/h5-12,14H,3-4,13,15H2,1-2H3,(H,30,31)/b27-21+.
What are the key properties of 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid?
3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid has a molecular weight of 449.48 g/mol, XLogP of 5.53, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(2E)-2-[3-(4-fluorophenyl)-1,2-oxazol-5-yl]-2-propoxyiminoethyl]indole-2-carboxylic acid is sourced from PubChem (CID 87841627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).