About 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione
1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione (PubChem CID 54586693) has the molecular formula C38H38N4O4
and a molecular weight of 614.75 g/mol. Its IUPAC name is 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione.
Molecular Properties
| Compound Name | 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione |
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| PubChem CID | 54586693 |
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| Molecular Formula | C38H38N4O4 |
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| Molecular Weight | 614.75 g/mol |
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| Exact Mass | 614.29 |
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| IUPAC Name | 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione |
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| SMILES | O=C(C(=O)N1CCCCC1)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)cc2)c2ccccc12 |
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| InChI | InChI=1S/C38H38N4O4/c43-35(37(45)39-19-7-1-8-20-39)31-25-41(33-13-5-3-11-29(31)33)23-27-15-17-28(18-16-27)24-42-26-32(30-12-4-6-14-34(30)42)36(44)38(46)40-21-9-2-10-22-40/h3-6,11-18,25-26H,1-2,7-10,19-24H2 |
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| InChIKey | BATWGJBJWZXQMC-UHFFFAOYSA-N |
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| XLogP | 6.08 |
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| TPSA | 84.62 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 614.75 |
| LogP ≤ 5 | 6.08 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Analyze 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The IUPAC name of 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione (CID 54586693) is 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione.
What is the SMILES notation for 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The canonical SMILES for 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione is O=C(C(=O)N1CCCCC1)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)N4CCCCC4)c4ccccc43)cc2)c2ccccc12.
What is the InChIKey of 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
The InChIKey is BATWGJBJWZXQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O4/c43-35(37(45)39-19-7-1-8-20-39)31-25-41(33-13-5-3-11-29(31)33)23-27-15-17-28(18-16-27)24-42-26-32(30-12-4-6-14-34(30)42)36(44)38(46)40-21-9-2-10-22-40/h3-6,11-18,25-26H,1-2,7-10,19-24H2.
What are the key properties of 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione?
1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione has a molecular weight of 614.75 g/mol, XLogP of 6.08, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[4-[[3-(2-oxo-2-piperidin-1-ylacetyl)indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-piperidin-1-ylethane-1,2-dione is sourced from PubChem (CID 54586693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).