ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

C15H16F3NO3 — CID 23237331

IUPACethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12/h5-8,21H,4H2,1-3H3
InChIKeyLLXFOJHZTQBEGN-UHFFFAOYSA-N
MW315.29 g/mol
LogP2.80
Rot. Bonds3

About ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate

ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 23237331) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Nameethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID23237331
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Nameethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
SMILESCCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F
InChIInChI=1S/C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12/h5-8,21H,4H2,1-3H3
InChIKeyLLXFOJHZTQBEGN-UHFFFAOYSA-N
XLogP2.80
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-(1,2-dimethylindol-3-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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate (CID 23237331) is ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is CCOC(=O)C(O)(c1c(C)n(C)c2ccccc12)C(F)(F)F.
What is the InChIKey of ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is LLXFOJHZTQBEGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-4-22-13(20)14(21,15(16,17)18)12-9(2)19(3)11-8-6-5-7-10(11)12/h5-8,21H,4H2,1-3H3.
What are the key properties of ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate?
ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 315.29 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,2-dimethylindol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 23237331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).