About (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
(2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 53344853) has the molecular formula C29H27ClF3N3O2
and a molecular weight of 542.00 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
Molecular Properties
| Compound Name | (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| PubChem CID | 53344853 |
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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)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| SMILES | COc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(C(F)(F)F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1 |
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| InChI | InChI=1S/C29H27ClF3N3O2/c1-38-23-8-9-25-24(18-23)28(19-36(25)27(37)21-10-13-34-26(30)17-21)11-15-35(16-12-28)14-2-3-20-4-6-22(7-5-20)29(31,32)33/h2-10,13,17-18H,11-12,14-16,19H2,1H3/b3-2+ |
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| InChIKey | GUEHYKWFIDBYQJ-NSCUHMNNSA-N |
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| XLogP | 6.47 |
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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 | 6.47 |
| 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)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]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)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 53344853) is (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is COc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(C(F)(F)F)cc3)CC1)CN2C(=O)c1ccnc(Cl)c1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is GUEHYKWFIDBYQJ-NSCUHMNNSA-N. The full InChI is InChI=1S/C29H27ClF3N3O2/c1-38-23-8-9-25-24(18-23)28(19-36(25)27(37)21-10-13-34-26(30)17-21)11-15-35(16-12-28)14-2-3-20-4-6-22(7-5-20)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)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 542.00 g/mol, XLogP of 6.47, 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)-[5-methoxy-1'-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 53344853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).