methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate

C13H12F3NO4 — CID 134833432

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(O)(C(F)(F)F)C1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C13H12F3NO4/c1-11(12(20,10(19)21-2)13(14,15)16)7-5-3-4-6-8(7)17-9(11)18/h3-6,20H,1-2H3,(H,17,18)
InChIKeyRYUFFMYHYDQUES-UHFFFAOYSA-N
MW303.24 g/mol
LogP1.36
Rot. Bonds2

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

methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate (PubChem CID 134833432) has the molecular formula C13H12F3NO4 and a molecular weight of 303.24 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate
PubChem CID134833432
Molecular FormulaC13H12F3NO4
Molecular Weight303.24 g/mol
Exact Mass303.07
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate
SMILESCOC(=O)C(O)(C(F)(F)F)C1(C)C(=O)Nc2ccccc21
InChIInChI=1S/C13H12F3NO4/c1-11(12(20,10(19)21-2)13(14,15)16)7-5-3-4-6-8(7)17-9(11)18/h3-6,20H,1-2H3,(H,17,18)
InChIKeyRYUFFMYHYDQUES-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 3,3,3-trifluoro-2-hydroxy-2-(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
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
2-(5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 45032255
(6-Fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)acetic acid
CID 51072308
2-(5-acetamido-3-hydroxy-2-oxo-1H-indol-3-yl)acetic acid
CID 137649519
3-Trifluoromethyl-3-carbomethoxyoxindole
CID 129810910
2-[(3S)-3-hydroxy-2-oxo-1H-indol-3-yl]acetic acid
CID 92449351
2-[(3s)-5-Fluoranyl-2-Oxidanylidene-1,3-Dihydroindol-3-Yl]ethanoic Acid
CID 86311434
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-[(3S)-3-methyl-2-oxo-1H-indol-3-yl]propanoate
CID 101450040
ethyl (2R)-2-[(3R)-3-[(4-bromophenyl)methyl]-2-oxo-1H-indol-3-yl]-3,3,3-trifluoro-2-hydroxypropanoate
CID 101450045

Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate (CID 134833432) is methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate is COC(=O)C(O)(C(F)(F)F)C1(C)C(=O)Nc2ccccc21.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate?
The InChIKey is RYUFFMYHYDQUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO4/c1-11(12(20,10(19)21-2)13(14,15)16)7-5-3-4-6-8(7)17-9(11)18/h3-6,20H,1-2H3,(H,17,18).
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate has a molecular weight of 303.24 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(3-methyl-2-oxo-1H-indol-3-yl)propanoate is sourced from PubChem (CID 134833432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).