About [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone
[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (PubChem CID 53344849) has the molecular formula C28H28Cl2FN3O2
and a molecular weight of 528.46 g/mol. Its IUPAC name is [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
Molecular Properties
| Compound Name | [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone |
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| PubChem CID | 53344849 |
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| Molecular Formula | C28H28Cl2FN3O2 |
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| Molecular Weight | 528.46 g/mol |
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| Exact Mass | 527.15 |
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| IUPAC Name | [5-chloro-1'-[4-(4-fluorophenoxy)butyl]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(CCCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21 |
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| InChI | InChI=1S/C28H28Cl2FN3O2/c29-21-3-8-25-24(18-21)28(19-34(25)27(35)20-9-12-32-26(30)17-20)10-14-33(15-11-28)13-1-2-16-36-23-6-4-22(31)5-7-23/h3-9,12,17-18H,1-2,10-11,13-16,19H2 |
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| InChIKey | VPBCJIOWXPQXJR-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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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 | 7 |
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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 | 528.46 |
| LogP ≤ 5 | 6.38 |
| 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'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The IUPAC name of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone (CID 53344849) is [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone.
What is the SMILES notation for [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The canonical SMILES for [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is O=C(c1ccnc(Cl)c1)N1CC2(CCN(CCCCOc3ccc(F)cc3)CC2)c2cc(Cl)ccc21.
What is the InChIKey of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
The InChIKey is VPBCJIOWXPQXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2FN3O2/c29-21-3-8-25-24(18-21)28(19-34(25)27(35)20-9-12-32-26(30)17-20)10-14-33(15-11-28)13-1-2-16-36-23-6-4-22(31)5-7-23/h3-9,12,17-18H,1-2,10-11,13-16,19H2.
What are the key properties of [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone?
[5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone has a molecular weight of 528.46 g/mol, XLogP of 6.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-1'-[4-(4-fluorophenoxy)butyl]spiro[2H-indole-3,4'-piperidine]-1-yl]-(2-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 53344849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).