About 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155524875) has the molecular formula C38H38N4O3
and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
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| PubChem CID | 155524875 |
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| Molecular Formula | C38H38N4O3 |
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| Molecular Weight | 598.75 g/mol |
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| Exact Mass | 598.29 |
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| IUPAC Name | 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
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| SMILES | CCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1 |
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| InChI | InChI=1S/C38H38N4O3/c1-3-4-16-35-40-36-26(2)22-30(37(43)39-20-10-13-27-11-6-5-7-12-27)24-34(36)42(35)25-28-17-18-32-29(23-28)19-21-41(32)33-15-9-8-14-31(33)38(44)45/h5-9,11-12,14-15,17-19,21-24H,3-4,10,13,16,20,25H2,1-2H3,(H,39,43)(H,44,45) |
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| InChIKey | KMDIXQWWOSFKHR-UHFFFAOYSA-N |
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| XLogP | 7.74 |
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| TPSA | 89.15 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.75 |
| LogP ≤ 5 | 7.74 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155524875) is 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is KMDIXQWWOSFKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O3/c1-3-4-16-35-40-36-26(2)22-30(37(43)39-20-10-13-27-11-6-5-7-12-27)24-34(36)42(35)25-28-17-18-32-29(23-28)19-21-41(32)33-15-9-8-14-31(33)38(44)45/h5-9,11-12,14-15,17-19,21-24H,3-4,10,13,16,20,25H2,1-2H3,(H,39,43)(H,44,45).
What are the key properties of 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 598.75 g/mol, XLogP of 7.74, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155524875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).