methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate

C15H13F6NO5 — CID 7310929

IUPACmethyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN1C(=O)[C@@](O)(C(F)(F)F)c2cc([C@](O)(C(=O)OC)C(F)(F)F)ccc21
InChIInChI=1S/C15H13F6NO5/c1-3-22-9-5-4-7(12(25,11(24)27-2)14(16,17)18)6-8(9)13(26,10(22)23)15(19,20)21/h4-6,25-26H,3H2,1-2H3/t12-,13+/m0/s1
InChIKeyYKRCXVKDRHTSRB-QWHCGFSZSA-N
MW401.26 g/mol
LogP1.73
Rot. Bonds3

About methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate

methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 7310929) has the molecular formula C15H13F6NO5 and a molecular weight of 401.26 g/mol. Its IUPAC name is methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID7310929
Molecular FormulaC15H13F6NO5
Molecular Weight401.26 g/mol
Exact Mass401.07
IUPAC Namemethyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCN1C(=O)[C@@](O)(C(F)(F)F)c2cc([C@](O)(C(=O)OC)C(F)(F)F)ccc21
InChIInChI=1S/C15H13F6NO5/c1-3-22-9-5-4-7(12(25,11(24)27-2)14(16,17)18)6-8(9)13(26,10(22)23)15(19,20)21/h4-6,25-26H,3H2,1-2H3/t12-,13+/m0/s1
InChIKeyYKRCXVKDRHTSRB-QWHCGFSZSA-N
XLogP1.73
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Acetyl-3-hydroxy-5-methyl-3-(trifluoromethyl)indolin-2-one
CID 49769449
Methyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829554
Ethyl 2-{4-[(ethoxycarbonyl)(ethyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829560
3,3,3-Trifluoro-2-hydroxy-2-[4-[methoxycarbonyl(methyl)amino]phenyl]propanoic acid methyl ester
CID 2829551
Ethyl 2-{4-[ethyl(methoxycarbonyl)amino]phenyl}-3,3,3-trifluoro-2-hydroxypropanoate
CID 2829561
1-Methyl-3-(trifluoromethyl)-3-hydroxyindoline-2-one
CID 10900459
methyl [3-hydroxy-2-oxo-3-(trifluoromethyl)-2,3-dihydro-1H-indol-1-yl]acetate
CID 4652545
2-[(3R)-5-ethyl-3-hydroxy-2-oxo-3H-indol-1-yl]acetic acid
CID 169452765
1,5-Dimethyl-3-hydroxy-2-oxo-3-trifluoromethylindole
CID 102474300
1-Allyl-3-hydroxy-3-(trifluoromethyl)indolin-2-one
CID 129843451
1-Ethyl-3-hydroxy-5-iodo-3-(trifluoromethyl)indolin-2-one
CID 129843578
1-Ethyl-3-hydroxy-3-(trifluoromethyl)indolin-2-one
CID 129843609

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate (CID 7310929) is methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate is CCN1C(=O)[C@@](O)(C(F)(F)F)c2cc([C@](O)(C(=O)OC)C(F)(F)F)ccc21.
What is the InChIKey of methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is YKRCXVKDRHTSRB-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H13F6NO5/c1-3-22-9-5-4-7(12(25,11(24)27-2)14(16,17)18)6-8(9)13(26,10(22)23)15(19,20)21/h4-6,25-26H,3H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate?
methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 401.26 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(3R)-1-ethyl-3-hydroxy-2-oxo-3-(trifluoromethyl)indol-5-yl]-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 7310929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).