About 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (PubChem CID 155534454) has the molecular formula C36H34N4O3
and a molecular weight of 570.69 g/mol. Its IUPAC name is 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
Molecular Properties
| Compound Name | 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
|---|
| PubChem CID | 155534454 |
|---|
| Molecular Formula | C36H34N4O3 |
|---|
| Molecular Weight | 570.69 g/mol |
|---|
| Exact Mass | 570.26 |
|---|
| IUPAC Name | 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid |
|---|
| SMILES | CCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1 |
|---|
| InChI | InChI=1S/C36H34N4O3/c1-3-33-38-34-24(2)20-28(35(41)37-18-9-12-25-10-5-4-6-11-25)22-32(34)40(33)23-26-15-16-30-27(21-26)17-19-39(30)31-14-8-7-13-29(31)36(42)43/h4-8,10-11,13-17,19-22H,3,9,12,18,23H2,1-2H3,(H,37,41)(H,42,43) |
|---|
| InChIKey | FRUZLLRZGLULLP-UHFFFAOYSA-N |
|---|
| XLogP | 6.96 |
|---|
| TPSA | 89.15 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 43 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 570.69 |
| LogP ≤ 5 | 6.96 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid (CID 155534454) is 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is CCc1nc2c(C)cc(C(=O)NCCCc3ccccc3)cc2n1Cc1ccc2c(ccn2-c2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
The InChIKey is FRUZLLRZGLULLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N4O3/c1-3-33-38-34-24(2)20-28(35(41)37-18-9-12-25-10-5-4-6-11-25)22-32(34)40(33)23-26-15-16-30-27(21-26)17-19-39(30)31-14-8-7-13-29(31)36(42)43/h4-8,10-11,13-17,19-22H,3,9,12,18,23H2,1-2H3,(H,37,41)(H,42,43).
What are the key properties of 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid?
2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid has a molecular weight of 570.69 g/mol, XLogP of 6.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-ethyl-4-methyl-6-(3-phenylpropylcarbamoyl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid is sourced from PubChem (CID 155534454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).