About [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
[1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 53344968) has the molecular formula C28H26Cl2FN3O2
and a molecular weight of 526.44 g/mol. Its IUPAC name is [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
Molecular Properties
| Compound Name | [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| PubChem CID | 53344968 |
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| Molecular Formula | C28H26Cl2FN3O2 |
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| Molecular Weight | 526.44 g/mol |
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| Exact Mass | 525.14 |
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| IUPAC Name | [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| SMILES | COc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3F)CC1)CN2C(=O)c1ccnc(Cl)c1 |
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| InChI | InChI=1S/C28H26Cl2FN3O2/c1-36-22-6-7-25-23(17-22)28(18-34(25)27(35)20-8-11-32-26(30)15-20)9-13-33(14-10-28)12-2-3-19-4-5-21(29)16-24(19)31/h2-8,11,15-17H,9-10,12-14,18H2,1H3/b3-2+ |
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| InChIKey | PLEIQSOWICREPT-NSCUHMNNSA-N |
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| XLogP | 6.24 |
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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 | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.44 |
| LogP ≤ 5 | 6.24 |
| 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 [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone with MolForge
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Frequently Asked Questions
What is the IUPAC name of [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 53344968) is [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is COc1ccc2c(c1)C1(CCN(C/C=C/c3ccc(Cl)cc3F)CC1)CN2C(=O)c1ccnc(Cl)c1.
What is the InChIKey of [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is PLEIQSOWICREPT-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H26Cl2FN3O2/c1-36-22-6-7-25-23(17-22)28(18-34(25)27(35)20-8-11-32-26(30)15-20)9-13-33(14-10-28)12-2-3-19-4-5-21(29)16-24(19)31/h2-8,11,15-17H,9-10,12-14,18H2,1H3/b3-2+.
What are the key properties of [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
[1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 526.44 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enyl]-5-methoxyspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 53344968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).