About (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53345633) has the molecular formula C28H24ClF4N3O2
and a molecular weight of 545.96 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
Molecular Properties
| Compound Name | (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| PubChem CID | 53345633 |
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| Molecular Formula | C28H24ClF4N3O2 |
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| Molecular Weight | 545.96 g/mol |
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| Exact Mass | 545.15 |
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| IUPAC Name | (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| SMILES | O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3)CC2)c2cc(OC(F)(F)F)ccc21 |
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| InChI | InChI=1S/C28H24ClF4N3O2/c29-25-16-20(9-12-34-25)26(37)36-18-27(23-17-22(7-8-24(23)36)38-28(31,32)33)10-14-35(15-11-27)13-1-2-19-3-5-21(30)6-4-19/h1-9,12,16-17H,10-11,13-15,18H2/b2-1+ |
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| InChIKey | GHDDFDYBRJZTLJ-OWOJBTEDSA-N |
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| XLogP | 6.48 |
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| TPSA | 45.67 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 | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 545.96 |
| LogP ≤ 5 | 6.48 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53345633) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(F)cc3)CC2)c2cc(OC(F)(F)F)ccc21.
What is the InChIKey of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is GHDDFDYBRJZTLJ-OWOJBTEDSA-N. The full InChI is InChI=1S/C28H24ClF4N3O2/c29-25-16-20(9-12-34-25)26(37)36-18-27(23-17-22(7-8-24(23)36)38-28(31,32)33)10-14-35(15-11-27)13-1-2-19-3-5-21(30)6-4-19/h1-9,12,16-17H,10-11,13-15,18H2/b2-1+.
What are the key properties of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 545.96 g/mol, XLogP of 6.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-fluorophenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53345633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).