About 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 54765345) has the molecular formula C32H36N2O4
and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid |
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| PubChem CID | 54765345 |
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| Molecular Formula | C32H36N2O4 |
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| Molecular Weight | 512.65 g/mol |
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| Exact Mass | 512.27 |
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| IUPAC Name | 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid |
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| SMILES | Cc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12 |
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| InChI | InChI=1S/C32H36N2O4/c1-20-22(3)34(18-23-8-7-9-27(16-23)38-19-30(35)36)29-15-12-25(17-28(20)29)31(37)33-21(2)24-10-13-26(14-11-24)32(4,5)6/h7-17,21H,18-19H2,1-6H3,(H,33,37)(H,35,36)/t21-/m0/s1 |
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| InChIKey | PLYOIBJSBDWJCO-NRFANRHFSA-N |
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| XLogP | 6.56 |
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| TPSA | 80.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 512.65 |
| LogP ≤ 5 | 6.56 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
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-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid (CID 54765345) is 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid is Cc1c(C)n(Cc2cccc(OCC(=O)O)c2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)(C)C)cc3)cc12.
What is the InChIKey of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is PLYOIBJSBDWJCO-NRFANRHFSA-N. The full InChI is InChI=1S/C32H36N2O4/c1-20-22(3)34(18-23-8-7-9-27(16-23)38-19-30(35)36)29-15-12-25(17-28(20)29)31(37)33-21(2)24-10-13-26(14-11-24)32(4,5)6/h7-17,21H,18-19H2,1-6H3,(H,33,37)(H,35,36)/t21-/m0/s1.
What are the key properties of 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid?
2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 512.65 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-[[(1S)-1-(4-tert-butylphenyl)ethyl]carbamoyl]-2,3-dimethylindol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 54765345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).