About 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate
2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate (PubChem CID 54694884) has the molecular formula C35H27F3N2O4
and a molecular weight of 596.61 g/mol. Its IUPAC name is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate.
Molecular Properties
| Compound Name | 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate |
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| PubChem CID | 54694884 |
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| Molecular Formula | C35H27F3N2O4 |
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| Molecular Weight | 596.61 g/mol |
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| Exact Mass | 596.19 |
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| IUPAC Name | 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate |
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| SMILES | Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21 |
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| InChI | InChI=1S/C35H27F3N2O4/c1-40-28-14-8-6-12-26(28)32(41)30(33(40)42)29(21-15-17-23(18-16-21)35(36,37)38)31-25(24-11-5-7-13-27(24)39-31)19-20-44-34(43)22-9-3-2-4-10-22/h2-18,29,39,41H,19-20H2,1H3 |
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| InChIKey | XDCZRAVAUSOLBO-UHFFFAOYSA-N |
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| XLogP | 7.32 |
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| TPSA | 84.32 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 596.61 |
| LogP ≤ 5 | 7.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate?
The IUPAC name of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate (CID 54694884) is 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate.
What is the SMILES notation for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate?
The canonical SMILES for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate is Cn1c(=O)c(C(c2ccc(C(F)(F)F)cc2)c2[nH]c3ccccc3c2CCOC(=O)c2ccccc2)c(O)c2ccccc21.
What is the InChIKey of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate?
The InChIKey is XDCZRAVAUSOLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2O4/c1-40-28-14-8-6-12-26(28)32(41)30(33(40)42)29(21-15-17-23(18-16-21)35(36,37)38)31-25(24-11-5-7-13-27(24)39-31)19-20-44-34(43)22-9-3-2-4-10-22/h2-18,29,39,41H,19-20H2,1H3.
What are the key properties of 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate?
2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate has a molecular weight of 596.61 g/mol, XLogP of 7.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-[4-(trifluoromethyl)phenyl]methyl]-1H-indol-3-yl]ethyl benzoate is sourced from PubChem (CID 54694884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).