ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate

C14H14F3NO4 — CID 101450040

IUPACethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate
SMILESCCOC(=O)[C@](O)(C(F)(F)F)[C@@]1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C14H14F3NO4/c1-3-22-11(20)13(21,14(15,16)17)12(2)8-6-4-5-7-9(8)18-10(12)19/h4-7,21H,3H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyWIAKBPZZHIPJAC-CHWSQXEVSA-N
MW317.26 g/mol
LogP1.75
Rot. Bonds3

About ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate

ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate (PubChem CID 101450040) has the molecular formula C14H14F3NO4 and a molecular weight of 317.26 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate
PubChem CID101450040
Molecular FormulaC14H14F3NO4
Molecular Weight317.26 g/mol
Exact Mass317.09
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate
SMILESCCOC(=O)[C@](O)(C(F)(F)F)[C@@]1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C14H14F3NO4/c1-3-22-11(20)13(21,14(15,16)17)12(2)8-6-4-5-7-9(8)18-10(12)19/h4-7,21H,3H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
InChIKeyWIAKBPZZHIPJAC-CHWSQXEVSA-N
XLogP1.75
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.26
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate with MolForge

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Related Compounds

1H-Indole-3-acetic acid, 2,3-dihydro-3-hydroxy-2-oxo-
CID 10488522
ethyl 2-oxo-2-(2-oxo-2,3-dihydro-1H-indol-3-yl)acetate
CID 372101
Methyl 2,3-dihydro-3-hydroxy-2-oxo-1H-indole-3-acetate
CID 14033762
3-Hydroxy-2-oxindole-3-acetate
CID 25202316
Ethyl 2,3-dihydro-alpha-hydroxy-2-oxo-3-indoleacetate
CID 3277484
Ethyl 2-(5-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 127052459
3-Trifluoromethyl-3-carbomethoxyoxindole
CID 129810910
2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetic acid
CID 92449351
ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 101450045
2-(5,6-difluoro-3-hydroxy-2-oxo-1H-indol-3-yl)acetic acid
CID 132552076
ethyl (2'S,3R,4'S,5'S)-2'-ethyl-5-fluoro-5'-methyl-2-oxo-5',6'-dihydro-2'H,4'H-spiro[indoline-3,3'-pyran]-4'-carboxylate
CID 132561540
ethyl (E)-4-(4-fluorophenyl)-2-hydroxy-2-(2-oxo-1,3-dihydroindol-3-yl)but-3-enoate
CID 132607609

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate (CID 101450040) is ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate is CCOC(=O)[C@](O)(C(F)(F)F)[C@@]1(C)C(=O)Nc2ccccc21.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate?
The InChIKey is WIAKBPZZHIPJAC-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H14F3NO4/c1-3-22-11(20)13(21,14(15,16)17)12(2)8-6-4-5-7-9(8)18-10(12)19/h4-7,21H,3H2,1-2H3,(H,18,19)/t12-,13-/m1/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate?
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate has a molecular weight of 317.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate is sourced from PubChem (CID 101450040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).