About 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid
3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (PubChem CID 42612969) has the molecular formula C26H25F3N2O4S
and a molecular weight of 518.56 g/mol. Its IUPAC name is 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
Molecular Properties
| Compound Name | 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid |
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| PubChem CID | 42612969 |
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| Molecular Formula | C26H25F3N2O4S |
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| Molecular Weight | 518.56 g/mol |
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| Exact Mass | 518.15 |
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| IUPAC Name | 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid |
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| SMILES | Cc1c(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)ccc2c1CCN2C(=O)CNCCC(=O)O |
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| InChI | InChI=1S/C26H25F3N2O4S/c1-16-19-10-12-31(23(32)14-30-11-9-24(33)34)21(19)7-8-22(16)35-15-18-13-20(17-5-3-2-4-6-17)25(36-18)26(27,28)29/h2-8,13,30H,9-12,14-15H2,1H3,(H,33,34) |
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| InChIKey | UUIKHGNEGFLVQT-UHFFFAOYSA-N |
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| XLogP | 5.27 |
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| TPSA | 78.87 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 518.56 |
| LogP ≤ 5 | 5.27 |
| 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 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The IUPAC name of 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid (CID 42612969) is 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is Cc1c(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)ccc2c1CCN2C(=O)CNCCC(=O)O.
What is the InChIKey of 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
The InChIKey is UUIKHGNEGFLVQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N2O4S/c1-16-19-10-12-31(23(32)14-30-11-9-24(33)34)21(19)7-8-22(16)35-15-18-13-20(17-5-3-2-4-6-17)25(36-18)26(27,28)29/h2-8,13,30H,9-12,14-15H2,1H3,(H,33,34).
What are the key properties of 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid?
3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid has a molecular weight of 518.56 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-methyl-5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]-2-oxoethyl]amino]propanoic acid is sourced from PubChem (CID 42612969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).