C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F
CAS: 1206123-37-6
Name: 2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid
SMILES: C1CCC(C1)C2=C(C=C(C=C2)COC3=CC4=C(C=C3)NC5=C4CCC5CC(=O)O)C(F)(F)F

Molecular Processing

Molecular formula
C26H26F3NO3
Molecular weight
457.49
Exact mass
457.1865
XLogP
6.93
TPSA
62.32
H-bond donors
2
H-bond acceptors
2
Rotatable bonds
6
Heavy atoms
33
Rings
5
Aromatic rings
3
Saturated rings
1
Aliphatic rings
2
Stereo centers
1
Undefined stereo
1
Formal charge
0
Heteroatoms
7
Covalent units
1
Fraction Csp3
0.423
Molar refractivity
118.6

Supplementary Information

InChIKey: MVGWUTBTXDYMND-QGZVFWFLSA-N
Synonyme
Etrasimod1206123-37-6APD334APD-334etrasimodum6WH8495MMHAPD-334(FREE ACID)2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid(R)-2-(7-(4-Cyclopentyl-3-(trifluoromethyl)benzyloxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl) acetic acid2-((3R)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1,2,3,4-tetrahydrocyclopenta(b)indol-3-yl)acetic acidRefChem:1392962-((3R)-7-((4-cyclopentyl-3-(trifluoromethyl)phenyl)methoxy)-1H,2H,3H,4H-cyclopenta(b)indol-3-yl)acetic acid(R)-2-(7-((4-cyclopentyl-3-(trifluoromethyl)benzyl)oxy)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acidEtrasimod [USAN]Etrasimod(APD334)CHEMBL3358920Etrasimod (USAN)[(3R)-7-{[4-Cyclopentyl-3-(trifluoromethyl)phenyl]methoxy}-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic acid(R)-2-[7-[[4-Cyclopentyl-3-(trifluoromethyl)benzyl]oxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetic AcidMFCD285021341206123-37-6 (free base)ETRASIMOD [INN]ETRASIMOD [WHO-DD]UNII-6WH8495MMHGTPL9331orb1296117SCHEMBL1919311SCHEMBL29359174C26H26F3NO3APD 334
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