About 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid
1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid (PubChem CID 70278031) has the molecular formula C26H26ClFN4O6
and a molecular weight of 544.97 g/mol. Its IUPAC name is 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid.
Molecular Properties
| Compound Name | 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid |
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| PubChem CID | 70278031 |
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| Molecular Formula | C26H26ClFN4O6 |
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| Molecular Weight | 544.97 g/mol |
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| Exact Mass | 544.15 |
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| IUPAC Name | 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid |
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| SMILES | CC#CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O.O=C(O)C(=O)O |
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| InChI | InChI=1S/C24H24ClFN4O2.C2H2O4/c1-2-10-28(12-13-29-11-9-27-24(29)31)14-15-32-23-17-30(20-6-4-19(26)5-7-20)22-8-3-18(25)16-21(22)23;3-1(4)2(5)6/h3-8,16-17H,9,11-15H2,1H3,(H,27,31);(H,3,4)(H,5,6) |
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| InChIKey | JLKDGESTFVYZAT-UHFFFAOYSA-N |
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| XLogP | 3.27 |
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| TPSA | 124.34 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 544.97 |
| LogP ≤ 5 | 3.27 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid?
The IUPAC name of 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid (CID 70278031) is 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid.
What is the SMILES notation for 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid?
The canonical SMILES for 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid is CC#CN(CCOc1cn(-c2ccc(F)cc2)c2ccc(Cl)cc12)CCN1CCNC1=O.O=C(O)C(=O)O.
What is the InChIKey of 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid?
The InChIKey is JLKDGESTFVYZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN4O2.C2H2O4/c1-2-10-28(12-13-29-11-9-27-24(29)31)14-15-32-23-17-30(20-6-4-19(26)5-7-20)22-8-3-18(25)16-21(22)23;3-1(4)2(5)6/h3-8,16-17H,9,11-15H2,1H3,(H,27,31);(H,3,4)(H,5,6).
What are the key properties of 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid?
1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid has a molecular weight of 544.97 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[5-chloro-1-(4-fluorophenyl)indol-3-yl]oxyethyl-prop-1-ynylamino]ethyl]imidazolidin-2-one;oxalic acid is sourced from PubChem (CID 70278031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).