About [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate (PubChem CID 58787651) has the molecular formula C29H25ClF4N2O5
and a molecular weight of 592.97 g/mol. Its IUPAC name is [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate.
Molecular Properties
| Compound Name | [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate |
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| PubChem CID | 58787651 |
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| Molecular Formula | C29H25ClF4N2O5 |
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| Molecular Weight | 592.97 g/mol |
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| Exact Mass | 592.14 |
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| IUPAC Name | [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate |
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| SMILES | COc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CN3CCOCC3)cc2)c2cc(C(F)(F)F)ccc21 |
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| InChI | InChI=1S/C29H25ClF4N2O5/c1-39-25-9-7-21(30)15-23(25)28(31)22-8-6-20(29(32,33)34)14-24(22)36(27(28)38)17-41-26(37)19-4-2-18(3-5-19)16-35-10-12-40-13-11-35/h2-9,14-15H,10-13,16-17H2,1H3/t28-/m0/s1 |
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| InChIKey | UYWZQWBTHXTHRR-NDEPHWFRSA-N |
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| XLogP | 5.57 |
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| TPSA | 68.31 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 592.97 |
| LogP ≤ 5 | 5.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The IUPAC name of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate (CID 58787651) is [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate.
What is the SMILES notation for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The canonical SMILES for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate is COc1ccc(Cl)cc1[C@]1(F)C(=O)N(COC(=O)c2ccc(CN3CCOCC3)cc2)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
The InChIKey is UYWZQWBTHXTHRR-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H25ClF4N2O5/c1-39-25-9-7-21(30)15-23(25)28(31)22-8-6-20(29(32,33)34)14-24(22)36(27(28)38)17-41-26(37)19-4-2-18(3-5-19)16-35-10-12-40-13-11-35/h2-9,14-15H,10-13,16-17H2,1H3/t28-/m0/s1.
What are the key properties of [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate?
[(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate has a molecular weight of 592.97 g/mol, XLogP of 5.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(5-chloro-2-methoxyphenyl)-3-fluoro-2-oxo-6-(trifluoromethyl)indol-1-yl]methyl 4-(morpholin-4-ylmethyl)benzoate is sourced from PubChem (CID 58787651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).