About (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one
(E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 23633242) has the molecular formula C30H35F2N3O2
and a molecular weight of 507.63 g/mol. Its IUPAC name is (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one.
Molecular Properties
| Compound Name | (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one |
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| PubChem CID | 23633242 |
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| Molecular Formula | C30H35F2N3O2 |
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| Molecular Weight | 507.63 g/mol |
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| Exact Mass | 507.27 |
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| IUPAC Name | (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one |
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| SMILES | O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1 |
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| InChI | InChI=1S/C30H35F2N3O2/c31-24-15-22(16-25(32)18-24)5-6-30(37)35-11-7-21(8-12-35)17-26(20-36)34-13-9-23(10-14-34)28-19-33-29-4-2-1-3-27(28)29/h1-6,15-16,18-19,21,23,26,33,36H,7-14,17,20H2/b6-5+ |
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| InChIKey | AIGVGFNRKPEXDY-AATRIKPKSA-N |
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| XLogP | 5.33 |
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| TPSA | 59.57 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.63 |
| LogP ≤ 5 | 5.33 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one (CID 23633242) is (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one is O=C(/C=C/c1cc(F)cc(F)c1)N1CCC(CC(CO)N2CCC(c3c[nH]c4ccccc34)CC2)CC1.
What is the InChIKey of (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is AIGVGFNRKPEXDY-AATRIKPKSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c31-24-15-22(16-25(32)18-24)5-6-30(37)35-11-7-21(8-12-35)17-26(20-36)34-13-9-23(10-14-34)28-19-33-29-4-2-1-3-27(28)29/h1-6,15-16,18-19,21,23,26,33,36H,7-14,17,20H2/b6-5+.
What are the key properties of (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one?
(E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 507.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-difluorophenyl)-1-[4-[3-hydroxy-2-[4-(1H-indol-3-yl)piperidin-1-yl]propyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 23633242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).