About [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 71492785) has the molecular formula C33H28Cl2FN3OS
and a molecular weight of 604.58 g/mol. Its IUPAC name is [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
Molecular Properties
| Compound Name | [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| PubChem CID | 71492785 |
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| Molecular Formula | C33H28Cl2FN3OS |
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| Molecular Weight | 604.58 g/mol |
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| Exact Mass | 603.13 |
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| IUPAC Name | [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| SMILES | O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21 |
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| InChI | InChI=1S/C33H28Cl2FN3OS/c34-25-5-3-23(4-6-25)2-1-17-38-18-14-33(15-19-38)22-39(32(40)24-13-16-37-31(35)20-24)30-12-11-28(21-29(30)33)41-27-9-7-26(36)8-10-27/h1-13,16,20-21H,14-15,17-19,22H2/b2-1+ |
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| InChIKey | IIQMNHPPOWKVCP-OWOJBTEDSA-N |
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| XLogP | 8.39 |
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| TPSA | 36.44 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 604.58 |
| LogP ≤ 5 | 8.39 |
| 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-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[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-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 71492785) is [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccc(Cl)cc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21.
What is the InChIKey of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is IIQMNHPPOWKVCP-OWOJBTEDSA-N. The full InChI is InChI=1S/C33H28Cl2FN3OS/c34-25-5-3-23(4-6-25)2-1-17-38-18-14-33(15-19-38)22-39(32(40)24-13-16-37-31(35)20-24)30-12-11-28(21-29(30)33)41-27-9-7-26(36)8-10-27/h1-13,16,20-21H,14-15,17-19,22H2/b2-1+.
What are the key properties of [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
[1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 604.58 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1'-[(E)-3-(4-chlorophenyl)prop-2-enyl]-5-(4-fluorophenyl)sulfanylspiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 71492785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).