About [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone
[3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone (PubChem CID 18723513) has the molecular formula C27H30FN3O
and a molecular weight of 431.56 g/mol. Its IUPAC name is [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone.
Molecular Properties
| Compound Name | [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone |
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| PubChem CID | 18723513 |
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| Molecular Formula | C27H30FN3O |
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| Molecular Weight | 431.56 g/mol |
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| Exact Mass | 431.24 |
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| IUPAC Name | [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone |
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| SMILES | C=CC1CN(C(=O)c2cccc3cc[nH]c23)CC1CN1CCC(c2ccc(F)cc2)CC1 |
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| InChI | InChI=1S/C27H30FN3O/c1-2-19-17-31(27(32)25-5-3-4-22-10-13-29-26(22)25)18-23(19)16-30-14-11-21(12-15-30)20-6-8-24(28)9-7-20/h2-10,13,19,21,23,29H,1,11-12,14-18H2 |
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| InChIKey | YPQMBEHHPCRKIY-UHFFFAOYSA-N |
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| XLogP | 5.06 |
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| TPSA | 39.34 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 431.56 |
| LogP ≤ 5 | 5.06 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?
The IUPAC name of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone (CID 18723513) is [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone.
What is the SMILES notation for [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?
The canonical SMILES for [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone is C=CC1CN(C(=O)c2cccc3cc[nH]c23)CC1CN1CCC(c2ccc(F)cc2)CC1.
What is the InChIKey of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?
The InChIKey is YPQMBEHHPCRKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN3O/c1-2-19-17-31(27(32)25-5-3-4-22-10-13-29-26(22)25)18-23(19)16-30-14-11-21(12-15-30)20-6-8-24(28)9-7-20/h2-10,13,19,21,23,29H,1,11-12,14-18H2.
What are the key properties of [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone?
[3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone has a molecular weight of 431.56 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethenyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-(1H-indol-7-yl)methanone is sourced from PubChem (CID 18723513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).