About (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone
(2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (PubChem CID 71492605) has the molecular formula C33H29ClFN3OS
and a molecular weight of 570.13 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-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-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| PubChem CID | 71492605 |
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| Molecular Formula | C33H29ClFN3OS |
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| Molecular Weight | 570.13 g/mol |
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| Exact Mass | 569.17 |
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| IUPAC Name | (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone |
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| SMILES | O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccccc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21 |
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| InChI | InChI=1S/C33H29ClFN3OS/c34-31-21-25(14-17-36-31)32(39)38-23-33(15-19-37(20-16-33)18-4-7-24-5-2-1-3-6-24)29-22-28(12-13-30(29)38)40-27-10-8-26(35)9-11-27/h1-14,17,21-22H,15-16,18-20,23H2/b7-4+ |
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| InChIKey | ZBHJTYUWPDCQHP-QPJJXVBHSA-N |
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| XLogP | 7.73 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 570.13 |
| LogP ≤ 5 | 7.73 |
| 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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Frequently Asked Questions
What is the IUPAC name of (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-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-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone (CID 71492605) is (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-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-phenylprop-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-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(C/C=C/c3ccccc3)CC2)c2cc(Sc3ccc(F)cc3)ccc21.
What is the InChIKey of (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
The InChIKey is ZBHJTYUWPDCQHP-QPJJXVBHSA-N. The full InChI is InChI=1S/C33H29ClFN3OS/c34-31-21-25(14-17-36-31)32(39)38-23-33(15-19-37(20-16-33)18-4-7-24-5-2-1-3-6-24)29-22-28(12-13-30(29)38)40-27-10-8-26(35)9-11-27/h1-14,17,21-22H,15-16,18-20,23H2/b7-4+.
What are the key properties of (2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone?
(2-chloro-4-pyridinyl)-[5-(4-fluorophenyl)sulfanyl-1'-[(E)-3-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone has a molecular weight of 570.13 g/mol, XLogP of 7.73, 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-phenylprop-2-enyl]spiro[2H-indole-3,4'-piperidine]-1-yl]methanone is sourced from PubChem (CID 71492605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).