About but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one
but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one (PubChem CID 67663303) has the molecular formula C27H30ClFN4O5
and a molecular weight of 545.01 g/mol. Its IUPAC name is but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one.
Molecular Properties
| Compound Name | but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one |
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| PubChem CID | 67663303 |
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| Molecular Formula | C27H30ClFN4O5 |
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| Molecular Weight | 545.01 g/mol |
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| Exact Mass | 544.19 |
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| IUPAC Name | but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one |
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| SMILES | CCCC1(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CN(CC)C(=O)N1NC.O=C(O)C=CC(=O)O |
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| InChI | InChI=1S/C23H26ClFN4O.C4H4O4/c1-4-12-23(15-27(5-2)22(30)29(23)26-3)20-14-28(18-9-7-17(25)8-10-18)21-11-6-16(24)13-19(20)21;5-3(6)1-2-4(7)8/h6-11,13-14,26H,4-5,12,15H2,1-3H3;1-2H,(H,5,6)(H,7,8) |
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| InChIKey | BIGOOJNMARDQQD-UHFFFAOYSA-N |
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| XLogP | 5.02 |
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| TPSA | 115.11 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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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
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.01 |
| LogP ≤ 5 | 5.02 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one?
The IUPAC name of but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one (CID 67663303) is but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one.
What is the SMILES notation for but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one?
The canonical SMILES for but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one is CCCC1(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CN(CC)C(=O)N1NC.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one?
The InChIKey is BIGOOJNMARDQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClFN4O.C4H4O4/c1-4-12-23(15-27(5-2)22(30)29(23)26-3)20-14-28(18-9-7-17(25)8-10-18)21-11-6-16(24)13-19(20)21;5-3(6)1-2-4(7)8/h6-11,13-14,26H,4-5,12,15H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one?
but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one has a molecular weight of 545.01 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[5-chloro-1-(4-fluorophenyl)indol-3-yl]-1-ethyl-3-(methylamino)-4-propylimidazolidin-2-one is sourced from PubChem (CID 67663303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).