About (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one (PubChem CID 148585983) has the molecular formula C26H26ClFN4O4
and a molecular weight of 512.97 g/mol. Its IUPAC name is (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one.
Molecular Properties
| Compound Name | (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one |
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| PubChem CID | 148585983 |
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| Molecular Formula | C26H26ClFN4O4 |
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| Molecular Weight | 512.97 g/mol |
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| Exact Mass | 512.16 |
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| IUPAC Name | (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one |
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| SMILES | O=C(c1cc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1)N1CCNCC1 |
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| InChI | InChI=1S/C26H26ClFN4O4/c27-18-11-16(12-19(28)15-18)1-4-23(33)26(36)5-8-32(25(26)35)20-2-3-21-17(13-20)14-22(30-21)24(34)31-9-6-29-7-10-31/h2-3,11-15,29-30,36H,1,4-10H2/t26-/m0/s1 |
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| InChIKey | MZRXSOMTWPHCQG-SANMLTNESA-N |
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| XLogP | 2.68 |
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| TPSA | 105.74 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 512.97 |
| LogP ≤ 5 | 2.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
The IUPAC name of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one (CID 148585983) is (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
The canonical SMILES for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one is O=C(c1cc2cc(N3CC[C@](O)(C(=O)CCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1)N1CCNCC1.
What is the InChIKey of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
The InChIKey is MZRXSOMTWPHCQG-SANMLTNESA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c27-18-11-16(12-19(28)15-18)1-4-23(33)26(36)5-8-32(25(26)35)20-2-3-21-17(13-20)14-22(30-21)24(34)31-9-6-29-7-10-31/h2-3,11-15,29-30,36H,1,4-10H2/t26-/m0/s1.
What are the key properties of (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one?
(3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one has a molecular weight of 512.97 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-(3-chloro-5-fluorophenyl)propanoyl]-3-hydroxy-1-[2-(piperazine-1-carbonyl)-1H-indol-5-yl]pyrrolidin-2-one is sourced from PubChem (CID 148585983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).