About (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one
(E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 59170912) has the molecular formula C28H30N4O2
and a molecular weight of 454.57 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one |
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| PubChem CID | 59170912 |
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| Molecular Formula | C28H30N4O2 |
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| Molecular Weight | 454.57 g/mol |
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| Exact Mass | 454.24 |
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| IUPAC Name | (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one |
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| SMILES | CCOc1cc(/C=C/C(=O)N2CCC(n3ccc4ccccc43)CC2)ccc1-n1cnc(C)c1 |
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| InChI | InChI=1S/C28H30N4O2/c1-3-34-27-18-22(8-10-26(27)31-19-21(2)29-20-31)9-11-28(33)30-15-13-24(14-16-30)32-17-12-23-6-4-5-7-25(23)32/h4-12,17-20,24H,3,13-16H2,1-2H3/b11-9+ |
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| InChIKey | SNKLRLLTSTUCGH-PKNBQFBNSA-N |
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| XLogP | 5.41 |
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| TPSA | 52.29 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 454.57 |
| LogP ≤ 5 | 5.41 |
| H-Bond Donors ≤ 5 | 0 |
| 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 (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one (CID 59170912) is (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one is CCOc1cc(/C=C/C(=O)N2CCC(n3ccc4ccccc43)CC2)ccc1-n1cnc(C)c1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is SNKLRLLTSTUCGH-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-3-34-27-18-22(8-10-26(27)31-19-21(2)29-20-31)9-11-28(33)30-15-13-24(14-16-30)32-17-12-23-6-4-5-7-25(23)32/h4-12,17-20,24H,3,13-16H2,1-2H3/b11-9+.
What are the key properties of (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one?
(E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 454.57 g/mol, XLogP of 5.41, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(4-methylimidazol-1-yl)phenyl]-1-(4-indol-1-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 59170912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).