CAS 1206124-34-6 Ethyl 2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate (HCID 53345674)

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Basic information

CAS: 1206124-34-6
Standard SMILES: CCOC(=O)CC1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21
InChIKey: MOIBBQFSBRXTDL-UHFFFAOYSA-N
Molecular formula: C28H30F3NO3
Average molar mass: 485.5 g/mol

Names & identifiers

Preferred name: Ethyl 2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate
IUPAC: ethyl 2-[7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetate
English name: ethyl 2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate(WXG02033)
Molecular formula: C28H30F3NO3
Molecular weight: 485.54

Names & synonyms

1206124-34-6Ethyl 2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetateEthyl 2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetateEthyl 2-[7-[[4-Cyclopentyl-3-(trifluoromethyl)benzyl]oxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetateEtrasimod impurity 21N-Etrasimod Impurity 22C6QP7B9EXZSCHEMBL1920079CHEMBL5575408SY375565(R/S)-Ethyl 2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate(R/S)-Ethyl 2-(7-(4-Cyclopentyl-3-(trifluromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate

Show more names

Ethyl 2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxo)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetateEtrasimod Impurity 20rac-Etrasimod Ethyl Esterethyl 2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetate(WXG02033)

Properties

Computed structural properties

XLogP: 7.1
Topological polar surface area: 51.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 8
Heavy atoms: 35
Formal charge: 0
Complexity: 725

Physicochemical properties

Boiling point: 583.1 · 583.1±45.0 °C(Predicted)
Density: 1 · 1+-.0.06 g/cm3(Predicted)
pka: 17.03 · 17.03±0.40(Predicted)
InChIKey: MOIBBQFSBRXTDL-UHFFFAOYSA-N
SMILES: N1C2=C(C=C(OCC3=CC=C(C4CCCC4)C(C(F)(F)F)=C3)C=C2)C2CCC(CC(OCC)=O)C1=2