About 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid
2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 155516784) has the molecular formula C34H30N2O6
and a molecular weight of 562.62 g/mol. Its IUPAC name is 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
Molecular Properties
| Compound Name | 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid |
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| PubChem CID | 155516784 |
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| Molecular Formula | C34H30N2O6 |
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| Molecular Weight | 562.62 g/mol |
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| Exact Mass | 562.21 |
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| IUPAC Name | 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid |
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| SMILES | Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(OCC(=O)O)c3)cc12 |
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| InChI | InChI=1S/C34H30N2O6/c1-21-22(2)36(19-23-10-12-25(13-11-23)28-8-3-4-9-29(28)34(40)41)31-15-14-26(17-30(21)31)33(39)35-18-24-6-5-7-27(16-24)42-20-32(37)38/h3-17H,18-20H2,1-2H3,(H,35,39)(H,37,38)(H,40,41) |
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| InChIKey | PAYWDUGQKGTLOV-UHFFFAOYSA-N |
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| XLogP | 6.07 |
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| TPSA | 117.86 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.62 |
| LogP ≤ 5 | 6.07 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid (CID 155516784) is 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)NCc3cccc(OCC(=O)O)c3)cc12.
What is the InChIKey of 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is PAYWDUGQKGTLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N2O6/c1-21-22(2)36(19-23-10-12-25(13-11-23)28-8-3-4-9-29(28)34(40)41)31-15-14-26(17-30(21)31)33(39)35-18-24-6-5-7-27(16-24)42-20-32(37)38/h3-17H,18-20H2,1-2H3,(H,35,39)(H,37,38)(H,40,41).
What are the key properties of 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 562.62 g/mol, XLogP of 6.07, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[3-(carboxymethoxy)phenyl]methylcarbamoyl]-2,3-dimethylindol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 155516784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).