About 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid
3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid (PubChem CID 68934378) has the molecular formula C30H25NO7
and a molecular weight of 511.53 g/mol. Its IUPAC name is 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid |
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| PubChem CID | 68934378 |
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| Molecular Formula | C30H25NO7 |
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| Molecular Weight | 511.53 g/mol |
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| Exact Mass | 511.16 |
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| IUPAC Name | 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid |
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| SMILES | CC(=O)c1cc2cccc(OCCCc3c(C(=O)O)[nH]c4c(-c5ccc(C(=O)O)cc5C)cccc34)c2o1 |
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| InChI | InChI=1S/C30H25NO7/c1-16-14-19(29(33)34)11-12-20(16)21-7-4-8-22-23(27(30(35)36)31-26(21)22)9-5-13-37-24-10-3-6-18-15-25(17(2)32)38-28(18)24/h3-4,6-8,10-12,14-15,31H,5,9,13H2,1-2H3,(H,33,34)(H,35,36) |
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| InChIKey | QFQQMGMSWXQKCO-UHFFFAOYSA-N |
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| XLogP | 6.50 |
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| TPSA | 129.83 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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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 | 511.53 |
| LogP ≤ 5 | 6.50 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid (CID 68934378) is 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid is CC(=O)c1cc2cccc(OCCCc3c(C(=O)O)[nH]c4c(-c5ccc(C(=O)O)cc5C)cccc34)c2o1.
What is the InChIKey of 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid?
The InChIKey is QFQQMGMSWXQKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO7/c1-16-14-19(29(33)34)11-12-20(16)21-7-4-8-22-23(27(30(35)36)31-26(21)22)9-5-13-37-24-10-3-6-18-15-25(17(2)32)38-28(18)24/h3-4,6-8,10-12,14-15,31H,5,9,13H2,1-2H3,(H,33,34)(H,35,36).
What are the key properties of 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid?
3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid has a molecular weight of 511.53 g/mol, XLogP of 6.50, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-acetyl-1-benzofuran-7-yl)oxy]propyl]-7-(4-carboxy-2-methylphenyl)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 68934378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).