About (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone
(1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (PubChem CID 18364940) has the molecular formula C31H34FN3OS
and a molecular weight of 515.70 g/mol. Its IUPAC name is (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
Molecular Properties
| Compound Name | (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone |
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| PubChem CID | 18364940 |
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| Molecular Formula | C31H34FN3OS |
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| Molecular Weight | 515.70 g/mol |
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| Exact Mass | 515.24 |
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| IUPAC Name | (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone |
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| SMILES | Cc1cc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c2n1C |
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| InChI | InChI=1S/C31H34FN3OS/c1-21-16-24-4-3-5-28(30(24)33(21)2)31(36)35-18-26(29(19-35)25-12-15-37-20-25)17-34-13-10-23(11-14-34)22-6-8-27(32)9-7-22/h3-9,12,15-16,20,23,26,29H,10-11,13-14,17-19H2,1-2H3 |
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| InChIKey | QUJVDOKEWVCSLK-UHFFFAOYSA-N |
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| XLogP | 6.42 |
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| TPSA | 28.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 515.70 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The IUPAC name of (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone (CID 18364940) is (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The canonical SMILES for (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is Cc1cc2cccc(C(=O)N3CC(CN4CCC(c5ccc(F)cc5)CC4)C(c4ccsc4)C3)c2n1C.
What is the InChIKey of (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
The InChIKey is QUJVDOKEWVCSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3OS/c1-21-16-24-4-3-5-28(30(24)33(21)2)31(36)35-18-26(29(19-35)25-12-15-37-20-25)17-34-13-10-23(11-14-34)22-6-8-27(32)9-7-22/h3-9,12,15-16,20,23,26,29H,10-11,13-14,17-19H2,1-2H3.
What are the key properties of (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone?
(1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone has a molecular weight of 515.70 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2-dimethylindol-7-yl)-[3-[[4-(4-fluorophenyl)piperidin-1-yl]methyl]-4-thiophen-3-ylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 18364940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).