About [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
[5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 53344850) has the molecular formula C27H26Cl2FN3O2
and a molecular weight of 514.43 g/mol. Its IUPAC name is [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
Molecular Properties
| Compound Name | [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| PubChem CID | 53344850 |
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| Molecular Formula | C27H26Cl2FN3O2 |
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| Molecular Weight | 514.43 g/mol |
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| Exact Mass | 513.14 |
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| IUPAC Name | [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| SMILES | O=C(c1ccnc(Cl)c1)N1CC2(CCN(CCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21 |
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| InChI | InChI=1S/C27H26Cl2FN3O2/c28-20-2-7-24-23(17-20)27(18-33(24)26(34)19-8-11-31-25(29)16-19)9-13-32(14-10-27)12-1-15-35-22-5-3-21(30)4-6-22/h2-8,11,16-17H,1,9-10,12-15,18H2 |
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| InChIKey | QYBDVDRFSNQZMW-UHFFFAOYSA-N |
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| XLogP | 5.99 |
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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 | 6 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 514.43 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 53344850) is [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(CCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is QYBDVDRFSNQZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O2/c28-20-2-7-24-23(17-20)27(18-33(24)26(34)19-8-11-31-25(29)16-19)9-13-32(14-10-27)12-1-15-35-22-5-3-21(30)4-6-22/h2-8,11,16-17H,1,9-10,12-15,18H2.
What are the key properties of [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
[5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 514.43 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1'-[3-(4-fluorophenoxy)propyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 53344850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).