About (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
(2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 71492607) has the molecular formula C34H31ClFN3OS
and a molecular weight of 584.16 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
Molecular Properties
| Compound Name | (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| PubChem CID | 71492607 |
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| Molecular Formula | C34H31ClFN3OS |
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| Molecular Weight | 584.16 g/mol |
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| Exact Mass | 583.19 |
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| IUPAC Name | (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]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(Sc4ccc(F)cc4)cc23)cc1 |
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| InChI | InChI=1S/C34H31ClFN3OS/c1-24-4-6-25(7-5-24)3-2-18-38-19-15-34(16-20-38)23-39(33(40)26-14-17-37-32(35)21-26)31-13-12-29(22-30(31)34)41-28-10-8-27(36)9-11-28/h2-14,17,21-22H,15-16,18-20,23H2,1H3/b3-2+ |
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| InChIKey | JFAACDIJMGZAJC-NSCUHMNNSA-N |
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| XLogP | 8.04 |
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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 | 584.16 |
| LogP ≤ 5 | 8.04 |
| 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-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)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-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 71492607) is (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is Cc1ccc(/C=C/CN2CCC3(CC2)CN(C(=O)c2ccnc(Cl)c2)c2ccc(Sc4ccc(F)cc4)cc23)cc1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is JFAACDIJMGZAJC-NSCUHMNNSA-N. The full InChI is InChI=1S/C34H31ClFN3OS/c1-24-4-6-25(7-5-24)3-2-18-38-19-15-34(16-20-38)23-39(33(40)26-14-17-37-32(35)21-26)31-13-12-29(22-30(31)34)41-28-10-8-27(36)9-11-28/h2-14,17,21-22H,15-16,18-20,23H2,1H3/b3-2+.
What are the key properties of (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 584.16 g/mol, XLogP of 8.04, 6 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-(4-fluorophenyl)sulfanyl-1'-[(E)-3-(4-methylphenyl)prop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 71492607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).