ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate

C13H16F3NO3 — CID 54762242

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate
SMILESCCOC(=O)C(O)(c1cc2c([nH]1)CCCC2)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-2-20-11(18)12(19,13(14,15)16)10-7-8-5-3-4-6-9(8)17-10/h7,17,19H,2-6H2,1H3
InChIKeyBJYDBFHVCFKXRP-UHFFFAOYSA-N
MW291.27 g/mol
LogP2.21
Rot. Bonds3

About ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate (PubChem CID 54762242) has the molecular formula C13H16F3NO3 and a molecular weight of 291.27 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate
PubChem CID54762242
Molecular FormulaC13H16F3NO3
Molecular Weight291.27 g/mol
Exact Mass291.11
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate
SMILESCCOC(=O)C(O)(c1cc2c([nH]1)CCCC2)C(F)(F)F
InChIInChI=1S/C13H16F3NO3/c1-2-20-11(18)12(19,13(14,15)16)10-7-8-5-3-4-6-9(8)17-10/h7,17,19H,2-6H2,1H3
InChIKeyBJYDBFHVCFKXRP-UHFFFAOYSA-N
XLogP2.21
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate 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

Methyl alpha-hydroxy-2-methyl-alpha-(trifluoromethyl)-1H-indole-3-acetate
CID 4126068
ethyl 3-(3,5-dimethyl-1H-pyrrol-2-yl)-4,4,4-trifluoro-3-hydroxybutanoate
CID 23237343
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(2-methyl-1H-indol-3-yl)propanoate
CID 4126069
ethyl 2-(2,5-dimethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 54584869
ethyl 2-(2-ethyl-1H-indol-3-yl)-3,3,3-trifluoro-2-hydroxypropanoate
CID 135003503
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methyl-1H-indol-2-yl)methyl]propanoate
CID 146165022
ethyl (2R,3R)-2-hydroxy-3-(3-methyl-1H-indol-2-yl)-2-(trifluoromethyl)butanoate
CID 146165023
bis(ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-(3-phenyl-1H-indol-2-yl)propanoate);hydrate
CID 168304160
ethyl (2R)-2-hydroxy-2-(1H-indol-2-yl)-2-phenylacetate
CID 53467683
ethyl (2R)-2-hydroxy-2-phenyl-2-(1H-pyrrol-2-yl)acetate
CID 53467896
ethyl (2R)-2-hydroxy-2-(4-methylphenyl)-2-(1H-pyrrol-2-yl)acetate
CID 53467901
ethyl (2R)-2-(5-ethyl-1H-pyrrol-2-yl)-2-hydroxy-2-phenylacetate
CID 53468129

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate (CID 54762242) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate is CCOC(=O)C(O)(c1cc2c([nH]1)CCCC2)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate?
The InChIKey is BJYDBFHVCFKXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3/c1-2-20-11(18)12(19,13(14,15)16)10-7-8-5-3-4-6-9(8)17-10/h7,17,19H,2-6H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate has a molecular weight of 291.27 g/mol, XLogP of 2.21, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(4,5,6,7-tetrahydro-1H-indol-2-yl)propanoate is sourced from PubChem (CID 54762242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).