About [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone
[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone (PubChem CID 22624468) has the molecular formula C32H40FN3O2
and a molecular weight of 517.69 g/mol. Its IUPAC name is [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone.
Molecular Properties
| Compound Name | [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone |
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| PubChem CID | 22624468 |
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| Molecular Formula | C32H40FN3O2 |
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| Molecular Weight | 517.69 g/mol |
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| Exact Mass | 517.31 |
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| IUPAC Name | [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone |
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| SMILES | COCCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C4CC4)C3)c21 |
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| InChI | InChI=1S/C32H40FN3O2/c1-38-19-3-15-35-18-14-26-4-2-5-29(31(26)35)32(37)36-21-27(30(22-36)25-6-7-25)20-34-16-12-24(13-17-34)23-8-10-28(33)11-9-23/h2,4-5,8-11,14,18,24-25,27,30H,3,6-7,12-13,15-17,19-22H2,1H3 |
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| InChIKey | NTRSMPKFUJFXIU-UHFFFAOYSA-N |
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| XLogP | 5.79 |
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| TPSA | 37.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.69 |
| LogP ≤ 5 | 5.79 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
The IUPAC name of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone (CID 22624468) is [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone.
What is the SMILES notation for [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
The canonical SMILES for [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone is COCCCn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C4CC4)C3)c21.
What is the InChIKey of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
The InChIKey is NTRSMPKFUJFXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O2/c1-38-19-3-15-35-18-14-26-4-2-5-29(31(26)35)32(37)36-21-27(30(22-36)25-6-7-25)20-34-16-12-24(13-17-34)23-8-10-28(33)11-9-23/h2,4-5,8-11,14,18,24-25,27,30H,3,6-7,12-13,15-17,19-22H2,1H3.
What are the key properties of [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone?
[3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone has a molecular weight of 517.69 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclopropyl-4-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[1-(3-methoxypropyl)indol-7-yl]methanone is sourced from PubChem (CID 22624468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).