About 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155515727) has the molecular formula C37H36N4O3
and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
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| PubChem CID | 155515727 |
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| Molecular Formula | C37H36N4O3 |
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| Molecular Weight | 584.72 g/mol |
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| Exact Mass | 584.28 |
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| IUPAC Name | 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
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| SMILES | CCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1 |
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| InChI | InChI=1S/C37H36N4O3/c1-3-10-34-39-35-25(2)21-29(36(42)38-19-9-13-26-11-5-4-6-12-26)23-33(35)41(34)24-27-16-17-31-28(22-27)18-20-40(31)32-15-8-7-14-30(32)37(43)44/h4-8,11-12,14-18,20-23H,3,9-10,13,19,24H2,1-2H3,(H,38,42)(H,43,44) |
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| InChIKey | NQPLEVLFGFAXGJ-UHFFFAOYSA-N |
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| XLogP | 7.35 |
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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 | 11 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 584.72 |
| LogP ≤ 5 | 7.35 |
| 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-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155515727) is 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is NQPLEVLFGFAXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O3/c1-3-10-34-39-35-25(2)21-29(36(42)38-19-9-13-26-11-5-4-6-12-26)23-33(35)41(34)24-27-16-17-31-28(22-27)18-20-40(31)32-15-8-7-14-30(32)37(43)44/h4-8,11-12,14-18,20-23H,3,9-10,13,19,24H2,1-2H3,(H,38,42)(H,43,44).
What are the key properties of 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 584.72 g/mol, XLogP of 7.35, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-methyl-6-(3-phenylpropylcarbamoyl)-2-propylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155515727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).