About [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone (PubChem CID 18723501) has the molecular formula C33H36FN3O2
and a molecular weight of 525.67 g/mol. Its IUPAC name is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone.
Molecular Properties
| Compound Name | [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone |
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| PubChem CID | 18723501 |
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| Molecular Formula | C33H36FN3O2 |
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| Molecular Weight | 525.67 g/mol |
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| Exact Mass | 525.28 |
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| IUPAC Name | [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone |
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| SMILES | Cn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C(O)c4ccccc4)C3)c21 |
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| InChI | InChI=1S/C33H36FN3O2/c1-35-17-14-25-8-5-9-29(31(25)35)33(39)37-21-27(30(22-37)32(38)26-6-3-2-4-7-26)20-36-18-15-24(16-19-36)23-10-12-28(34)13-11-23/h2-14,17,24,27,30,32,38H,15-16,18-22H2,1H3 |
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| InChIKey | IHJJIGSXCIOBLR-UHFFFAOYSA-N |
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| XLogP | 5.62 |
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| TPSA | 48.71 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 525.67 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
The IUPAC name of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone (CID 18723501) is [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone.
What is the SMILES notation for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
The canonical SMILES for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone is Cn1ccc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(C(O)c4ccccc4)C3)c21.
What is the InChIKey of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
The InChIKey is IHJJIGSXCIOBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN3O2/c1-35-17-14-25-8-5-9-29(31(25)35)33(39)37-21-27(30(22-37)32(38)26-6-3-2-4-7-26)20-36-18-15-24(16-19-36)23-10-12-28(34)13-11-23/h2-14,17,24,27,30,32,38H,15-16,18-22H2,1H3.
What are the key properties of [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone?
[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone has a molecular weight of 525.67 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-[hydroxy(phenyl)methyl]pyrrolidin-1-yl]-(1-methylindol-7-yl)methanone is sourced from PubChem (CID 18723501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).