2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid

C21H20F3NO4 — CID 78018818

IUPAC2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C21H20F3NO4/c1-12-17(10-14-5-4-6-15(9-14)28-13(2)20(26)27)18-11-16(29-21(22,23)24)7-8-19(18)25(12)3/h4-9,11,13H,10H2,1-3H3,(H,26,27)
InChIKeyZTLOQNOLJLGCLD-UHFFFAOYSA-N
MW407.39 g/mol
LogP4.83
Rot. Bonds6

About 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid

2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid (PubChem CID 78018818) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
PubChem CID78018818
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
SMILESCc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C
InChIInChI=1S/C21H20F3NO4/c1-12-17(10-14-5-4-6-15(9-14)28-13(2)20(26)27)18-11-16(29-21(22,23)24)7-8-19(18)25(12)3/h4-9,11,13H,10H2,1-3H3,(H,26,27)
InChIKeyZTLOQNOLJLGCLD-UHFFFAOYSA-N
XLogP4.83
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid 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

2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid;(2E,4E,6Z)-5-methoxynona-2,4,6-trien-1-ol
CID 142110872
2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10143252
3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid
CID 71165173
(5E)-3,4-bis(ethenyl)hepta-1,3,5-triene;2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 142110828
2-[3-[[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]methyl]phenoxy]propanoic acid
CID 10184159
[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methanamine
CID 125479327
2-[4-[[3-(trifluoromethoxy)phenyl]methylamino]phenoxy]propanoic acid
CID 142113374
(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10119125
(2S)-2-(3-ethylphenoxy)propanoic acid
CID 10845483
2-[3-[[1,2-dimethyl-6-[[(1S)-1-phenylethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 175636426
2-[3-[[1,2-dimethyl-6-[[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamoyl]indol-3-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 171845615
2-[2-[[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]methyl]phenoxy]propanoic acid
CID 142110849

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The IUPAC name of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid (CID 78018818) is 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The canonical SMILES for 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid is Cc1c(Cc2cccc(OC(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc2n1C.
What is the InChIKey of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
The InChIKey is ZTLOQNOLJLGCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-12-17(10-14-5-4-6-15(9-14)28-13(2)20(26)27)18-11-16(29-21(22,23)24)7-8-19(18)25(12)3/h4-9,11,13H,10H2,1-3H3,(H,26,27).
What are the key properties of 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid?
2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid has a molecular weight of 407.39 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 78018818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).