About (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one
(3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (PubChem CID 157193898) has the molecular formula C26H27NO3
and a molecular weight of 401.51 g/mol. Its IUPAC name is (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
Molecular Properties
| Compound Name | (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one |
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| PubChem CID | 157193898 |
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| Molecular Formula | C26H27NO3 |
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| Molecular Weight | 401.51 g/mol |
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| Exact Mass | 401.20 |
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| IUPAC Name | (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one |
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| SMILES | CC(=O)CC1CCN(CCc2ccc3c(c2)CO/C3=C2/C(=O)Cc3ccccc32)C1 |
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| InChI | InChI=1S/C26H27NO3/c1-17(28)12-19-9-11-27(15-19)10-8-18-6-7-23-21(13-18)16-30-26(23)25-22-5-3-2-4-20(22)14-24(25)29/h2-7,13,19H,8-12,14-16H2,1H3/b26-25+ |
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| InChIKey | AQACETPHABQCEK-OCEACIFDSA-N |
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| XLogP | 4.05 |
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| TPSA | 46.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 401.51 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The IUPAC name of (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one (CID 157193898) is (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one.
What is the SMILES notation for (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The canonical SMILES for (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is CC(=O)CC1CCN(CCc2ccc3c(c2)CO/C3=C2/C(=O)Cc3ccccc32)C1.
What is the InChIKey of (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
The InChIKey is AQACETPHABQCEK-OCEACIFDSA-N. The full InChI is InChI=1S/C26H27NO3/c1-17(28)12-19-9-11-27(15-19)10-8-18-6-7-23-21(13-18)16-30-26(23)25-22-5-3-2-4-20(22)14-24(25)29/h2-7,13,19H,8-12,14-16H2,1H3/b26-25+.
What are the key properties of (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one?
(3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one has a molecular weight of 401.51 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[5-[2-[3-(2-oxopropyl)pyrrolidin-1-yl]ethyl]-3H-2-benzofuran-1-ylidene]-1H-inden-2-one is sourced from PubChem (CID 157193898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).