About 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one
1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 163893777) has the molecular formula C29H33FIN5O
and a molecular weight of 613.52 g/mol. Its IUPAC name is 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one.
Molecular Properties
| Compound Name | 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one |
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| PubChem CID | 163893777 |
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| Molecular Formula | C29H33FIN5O |
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| Molecular Weight | 613.52 g/mol |
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| Exact Mass | 613.17 |
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| IUPAC Name | 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one |
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| SMILES | CC(C)N1CCC(N2CCC3(C2)C(=O)N(Cc2ccc(-c4cnn(I)c4)cc2F)c2ccccc23)CC1 |
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| InChI | InChI=1S/C29H33FIN5O/c1-20(2)33-12-9-24(10-13-33)34-14-11-29(19-34)25-5-3-4-6-27(25)35(28(29)37)17-22-8-7-21(15-26(22)30)23-16-32-36(31)18-23/h3-8,15-16,18,20,24H,9-14,17,19H2,1-2H3 |
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| InChIKey | QDUZHVYKMXECEA-UHFFFAOYSA-N |
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| XLogP | 5.25 |
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| TPSA | 44.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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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 |
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| MW ≤ 500 | 613.52 |
| LogP ≤ 5 | 5.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one (CID 163893777) is 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one is CC(C)N1CCC(N2CCC3(C2)C(=O)N(Cc2ccc(-c4cnn(I)c4)cc2F)c2ccccc23)CC1.
What is the InChIKey of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is QDUZHVYKMXECEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FIN5O/c1-20(2)33-12-9-24(10-13-33)34-14-11-29(19-34)25-5-3-4-6-27(25)35(28(29)37)17-22-8-7-21(15-26(22)30)23-16-32-36(31)18-23/h3-8,15-16,18,20,24H,9-14,17,19H2,1-2H3.
What are the key properties of 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one?
1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 613.52 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-fluoro-4-(1-iodopyrazol-4-yl)phenyl]methyl]-1'-(1-propan-2-ylpiperidin-4-yl)spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 163893777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).