About [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone
[5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone (PubChem CID 174267612) has the molecular formula C31H38N4O3
and a molecular weight of 514.67 g/mol. Its IUPAC name is [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone.
Molecular Properties
| Compound Name | [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone |
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| PubChem CID | 174267612 |
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| Molecular Formula | C31H38N4O3 |
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| Molecular Weight | 514.67 g/mol |
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| Exact Mass | 514.29 |
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| IUPAC Name | [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone |
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| SMILES | CCCc1ccc2oc(C(=O)c3cc4c(CN5CCC(N6CCN(C)CC6)CC5)c(O)ccc4[nH]3)cc2c1 |
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| InChI | InChI=1S/C31H38N4O3/c1-3-4-21-5-8-29-22(17-21)18-30(38-29)31(37)27-19-24-25(28(36)7-6-26(24)32-27)20-34-11-9-23(10-12-34)35-15-13-33(2)14-16-35/h5-8,17-19,23,32,36H,3-4,9-16,20H2,1-2H3 |
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| InChIKey | YRCRLUJRMWJTLA-UHFFFAOYSA-N |
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| XLogP | 5.01 |
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| TPSA | 75.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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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 | 514.67 |
| LogP ≤ 5 | 5.01 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone (CID 174267612) is [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone is CCCc1ccc2oc(C(=O)c3cc4c(CN5CCC(N6CCN(C)CC6)CC5)c(O)ccc4[nH]3)cc2c1.
What is the InChIKey of [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone?
The InChIKey is YRCRLUJRMWJTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O3/c1-3-4-21-5-8-29-22(17-21)18-30(38-29)31(37)27-19-24-25(28(36)7-6-26(24)32-27)20-34-11-9-23(10-12-34)35-15-13-33(2)14-16-35/h5-8,17-19,23,32,36H,3-4,9-16,20H2,1-2H3.
What are the key properties of [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone?
[5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone has a molecular weight of 514.67 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-[[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methyl]-1H-indol-2-yl]-(5-propyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 174267612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).