About 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid (PubChem CID 22669196) has the molecular formula C30H30N4O5
and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid.
Molecular Properties
| Compound Name | 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid |
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| PubChem CID | 22669196 |
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| Molecular Formula | C30H30N4O5 |
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| Molecular Weight | 526.59 g/mol |
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| Exact Mass | 526.22 |
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| IUPAC Name | 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid |
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| SMILES | Cc1[nH]c2ccc(O)cc2c1CC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)O |
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| InChI | InChI=1S/C30H30N4O5/c1-17-22(23-14-21(35)8-9-24(23)31-17)15-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-39-16-19)34(27)20-5-3-2-4-6-20/h7-14,16,20,26,31,35H,2-6,15H2,1H3,(H,33,36)(H,37,38) |
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| InChIKey | SUNAANIBEXOPDO-UHFFFAOYSA-N |
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| XLogP | 5.72 |
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| TPSA | 133.38 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 526.59 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid (CID 22669196) is 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid is Cc1[nH]c2ccc(O)cc2c1CC(NC(=O)c1ccc2c(c1)nc(-c1ccoc1)n2C1CCCCC1)C(=O)O.
What is the InChIKey of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
The InChIKey is SUNAANIBEXOPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-17-22(23-14-21(35)8-9-24(23)31-17)15-26(30(37)38)33-29(36)18-7-10-27-25(13-18)32-28(19-11-12-39-16-19)34(27)20-5-3-2-4-6-20/h7-14,16,20,26,31,35H,2-6,15H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid?
2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid has a molecular weight of 526.59 g/mol, XLogP of 5.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclohexyl-2-(furan-3-yl)benzimidazole-5-carbonyl]amino]-3-(5-hydroxy-2-methyl-1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 22669196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).