About (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53346059) has the molecular formula C29H27ClF3N3O2
and a molecular weight of 542.00 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)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-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| PubChem CID | 53346059 |
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| Molecular Formula | C29H27ClF3N3O2 |
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| Molecular Weight | 542.00 g/mol |
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| Exact Mass | 541.17 |
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| IUPAC Name | (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| SMILES | Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(OC(F)(F)F)cc23)cc1 |
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| InChI | InChI=1S/C29H27ClF3N3O2/c1-20-4-6-21(7-5-20)3-2-14-35-15-11-28(12-16-35)19-36(27(37)22-10-13-34-26(30)17-22)25-9-8-23(18-24(25)28)38-29(31,32)33/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+ |
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| InChIKey | HLXKYEYKHUABMK-NSCUHMNNSA-N |
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| XLogP | 6.65 |
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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 | 542.00 |
| LogP ≤ 5 | 6.65 |
| 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-methylphenyl)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-methylphenyl)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-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53346059) is (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)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-methylphenyl)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-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(OC(F)(F)F)cc23)cc1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is HLXKYEYKHUABMK-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2/c1-20-4-6-21(7-5-20)3-2-14-35-15-11-28(12-16-35)19-36(27(37)22-10-13-34-26(30)17-22)25-9-8-23(18-24(25)28)38-29(31,32)33/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+.
What are the key properties of (2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[1'-[(E)-3-(4-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 542.00 g/mol, XLogP of 6.65, 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-methylphenyl)prop-2-enyl]-5-(trifluoromethoxy)spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53346059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).