About 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 127053315) has the molecular formula C37H35N5O2
and a molecular weight of 581.72 g/mol. Its IUPAC name is 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
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| PubChem CID | 127053315 |
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| Molecular Formula | C37H35N5O2 |
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| Molecular Weight | 581.72 g/mol |
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| Exact Mass | 581.28 |
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| IUPAC Name | 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
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| SMILES | CCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1 |
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| InChI | InChI=1S/C37H35N5O2/c1-4-5-6-15-34-39-35-24(2)20-27(36-38-29-12-8-10-14-32(29)40(36)3)22-33(35)42(34)23-25-16-17-30-26(21-25)18-19-41(30)31-13-9-7-11-28(31)37(43)44/h7-14,16-22H,4-6,15,23H2,1-3H3,(H,43,44) |
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| InChIKey | OBNKYPMXTNOACY-UHFFFAOYSA-N |
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| XLogP | 8.32 |
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| TPSA | 77.87 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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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 | 581.72 |
| LogP ≤ 5 | 8.32 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 127053315) is 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCCCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is OBNKYPMXTNOACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35N5O2/c1-4-5-6-15-34-39-35-24(2)20-27(36-38-29-12-8-10-14-32(29)40(36)3)22-33(35)42(34)23-25-16-17-30-26(21-25)18-19-41(30)31-13-9-7-11-28(31)37(43)44/h7-14,16-22H,4-6,15,23H2,1-3H3,(H,43,44).
What are the key properties of 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 581.72 g/mol, XLogP of 8.32, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-pentylbenzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 127053315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).