About 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid
4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (PubChem CID 53321728) has the molecular formula C26H23F3N2O3
and a molecular weight of 470.48 g/mol. Its IUPAC name is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
Molecular Properties
| Compound Name | 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid |
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| PubChem CID | 53321728 |
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| Molecular Formula | C26H23F3N2O3 |
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| Molecular Weight | 470.48 g/mol |
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| Exact Mass | 470.17 |
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| IUPAC Name | 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid |
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| SMILES | [3H]c1cc2c(c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2 |
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| InChI | InChI=1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1/i2T |
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| InChIKey | NWGQTCGHEGCTHV-IVHKAAJNSA-N |
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| XLogP | 5.46 |
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| TPSA | 69.64 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.48 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid (CID 53321728) is 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is [3H]c1cc2c(c(C(=O)N[C@@H](C)c3ccc(C(=O)O)cc3)c1)N(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is NWGQTCGHEGCTHV-IVHKAAJNSA-N. The full InChI is InChI=1S/C26H23F3N2O3/c1-16(18-7-9-20(10-8-18)25(33)34)30-24(32)22-4-2-3-19-13-14-31(23(19)22)15-17-5-11-21(12-6-17)26(27,28)29/h2-12,16H,13-15H2,1H3,(H,30,32)(H,33,34)/t16-/m0/s1/i2T.
What are the key properties of 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 470.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[1-[[4-(trifluoromethyl)phenyl]methyl]-5-tritio-2,3-dihydroindole-7-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 53321728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).