ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate

C16H18F3NO3 — CID 146165023

IUPACethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@](O)([C@H](C)c1[nH]c2ccccc2c1C)C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-4-23-14(21)15(22,16(17,18)19)10(3)13-9(2)11-7-5-6-8-12(11)20-13/h5-8,10,20,22H,4H2,1-3H3/t10-,15-/m1/s1
InChIKeyDAECITBQGDAQQO-MEBBXXQBSA-N
MW329.32 g/mol
LogP3.44
Rot. Bonds4

About ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate

ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate (PubChem CID 146165023) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate
PubChem CID146165023
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nameethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate
SMILESCCOC(=O)[C@](O)([C@H](C)c1[nH]c2ccccc2c1C)C(F)(F)F
InChIInChI=1S/C16H18F3NO3/c1-4-23-14(21)15(22,16(17,18)19)10(3)13-9(2)11-7-5-6-8-12(11)20-13/h5-8,10,20,22H,4H2,1-3H3/t10-,15-/m1/s1
InChIKeyDAECITBQGDAQQO-MEBBXXQBSA-N
XLogP3.44
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate?
The IUPAC name of ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate (CID 146165023) is ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate.
What is the SMILES notation for ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate?
The canonical SMILES for ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate is CCOC(=O)[C@](O)([C@H](C)c1[nH]c2ccccc2c1C)C(F)(F)F.
What is the InChIKey of ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate?
The InChIKey is DAECITBQGDAQQO-MEBBXXQBSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-4-23-14(21)15(22,16(17,18)19)10(3)13-9(2)11-7-5-6-8-12(11)20-13/h5-8,10,20,22H,4H2,1-3H3/t10-,15-/m1/s1.
What are the key properties of ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate?
ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate has a molecular weight of 329.32 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate is sourced from PubChem (CID 146165023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).