[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate

C14H14F3NO3 — CID 102219059

IUPAC[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CC(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H14F3NO3/c1-9(19)21-8-13(7-14(15,16)17)10-5-3-4-6-11(10)18(2)12(13)20/h3-6H,7-8H2,1-2H3/t13-/m1/s1
InChIKeyHPQQXOQJEQTSQI-CYBMUJFWSA-N
MW301.26 g/mol
LogP2.42
Rot. Bonds3

About [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate

[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate (PubChem CID 102219059) has the molecular formula C14H14F3NO3 and a molecular weight of 301.26 g/mol. Its IUPAC name is [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate.

Molecular Properties

Compound Name[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
PubChem CID102219059
Molecular FormulaC14H14F3NO3
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate
SMILESCC(=O)OC[C@@]1(CC(F)(F)F)C(=O)N(C)c2ccccc21
InChIInChI=1S/C14H14F3NO3/c1-9(19)21-8-13(7-14(15,16)17)10-5-3-4-6-11(10)18(2)12(13)20/h3-6H,7-8H2,1-2H3/t13-/m1/s1
InChIKeyHPQQXOQJEQTSQI-CYBMUJFWSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate?
The IUPAC name of [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate (CID 102219059) is [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate.
What is the SMILES notation for [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate?
The canonical SMILES for [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate is CC(=O)OC[C@@]1(CC(F)(F)F)C(=O)N(C)c2ccccc21.
What is the InChIKey of [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate?
The InChIKey is HPQQXOQJEQTSQI-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H14F3NO3/c1-9(19)21-8-13(7-14(15,16)17)10-5-3-4-6-11(10)18(2)12(13)20/h3-6H,7-8H2,1-2H3/t13-/m1/s1.
What are the key properties of [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate?
[(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate has a molecular weight of 301.26 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-methyl-2-oxo-3-(2,2,2-trifluoroethyl)indol-3-yl]methyl acetate is sourced from PubChem (CID 102219059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).