ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate

C14H16F3NO6S — CID 134211402

IUPACethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate
SMILESCCOC(=O)C(O)c1c(C)cc2c(c1O)CCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO6S/c1-3-24-13(21)12(20)10-7(2)6-9-8(11(10)19)4-5-18(9)25(22,23)14(15,16)17/h6,12,19-20H,3-5H2,1-2H3
InChIKeyHLGDNWLCTUBWPR-UHFFFAOYSA-N
MW383.34 g/mol
LogP1.51
Rot. Bonds4

About ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate

ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate (PubChem CID 134211402) has the molecular formula C14H16F3NO6S and a molecular weight of 383.34 g/mol. Its IUPAC name is ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate.

Molecular Properties

Compound Nameethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate
PubChem CID134211402
Molecular FormulaC14H16F3NO6S
Molecular Weight383.34 g/mol
Exact Mass383.07
IUPAC Nameethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate
SMILESCCOC(=O)C(O)c1c(C)cc2c(c1O)CCN2S(=O)(=O)C(F)(F)F
InChIInChI=1S/C14H16F3NO6S/c1-3-24-13(21)12(20)10-7(2)6-9-8(11(10)19)4-5-18(9)25(22,23)14(15,16)17/h6,12,19-20H,3-5H2,1-2H3
InChIKeyHLGDNWLCTUBWPR-UHFFFAOYSA-N
XLogP1.51
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.34
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[5-hydroxy-7-methyl-1-(trifluoromethylsulfonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 134211576
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2S)-2-[6-methyl-1-(trifluoromethylsulfonyl)-4-(trifluoromethylsulfonyloxy)-2,3-dihydroindol-5-yl]-2-triethylsilyloxyacetate
CID 153431202
ethyl 2-hydroxy-2-(2-hydroxy-4-methoxy-3,6-dimethylphenyl)acetate
CID 117388878
ethyl 2-(3-bromo-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117487979
ethyl 2-(4-fluoro-2,3-dimethoxy-6-methylphenyl)-2-hydroxyacetate
CID 117433354
ethyl 2-hydroxy-2-(1-hydroxy-3-methylnaphthalen-2-yl)acetate
CID 67126334
ethyl 2-(3-chloro-4-hydroxy-2,6-dimethylphenyl)-2-hydroxyacetate
CID 117400438
ethyl 2-(6-fluoro-5-hydroxy-1,3-benzodioxol-4-yl)-2-hydroxyacetate
CID 117398645
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075
ethyl (2S)-2-(2,4-dimethylphenyl)-2-hydroxyacetate
CID 102392309
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117335732
ethyl 2-hydroxy-2-(1-hydroxy-4-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 117449891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate?
The IUPAC name of ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate (CID 134211402) is ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate.
What is the SMILES notation for ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate?
The canonical SMILES for ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate is CCOC(=O)C(O)c1c(C)cc2c(c1O)CCN2S(=O)(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate?
The InChIKey is HLGDNWLCTUBWPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO6S/c1-3-24-13(21)12(20)10-7(2)6-9-8(11(10)19)4-5-18(9)25(22,23)14(15,16)17/h6,12,19-20H,3-5H2,1-2H3.
What are the key properties of ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate?
ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate has a molecular weight of 383.34 g/mol, XLogP of 1.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-hydroxy-2-[4-hydroxy-6-methyl-1-(trifluoromethylsulfonyl)-2,3-dihydroindol-5-yl]acetate is sourced from PubChem (CID 134211402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).