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

C23H24F3NO4 — CID 71165173

IUPAC3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cccc(Cc2c(C)n(C)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIInChI=1S/C23H24F3NO4/c1-4-30-21(22(28)29)12-16-7-5-6-15(10-16)11-18-14(2)27(3)20-9-8-17(13-19(18)20)31-23(24,25)26/h5-10,13,21H,4,11-12H2,1-3H3,(H,28,29)
InChIKeyNAXZJIMLVJYGLB-UHFFFAOYSA-N
MW435.44 g/mol
LogP5.01
Rot. Bonds8

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

3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid (PubChem CID 71165173) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid
PubChem CID71165173
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Name3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid
SMILESCCOC(Cc1cccc(Cc2c(C)n(C)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O
InChIInChI=1S/C23H24F3NO4/c1-4-30-21(22(28)29)12-16-7-5-6-15(10-16)11-18-14(2)27(3)20-9-8-17(13-19(18)20)31-23(24,25)26/h5-10,13,21H,4,11-12H2,1-3H3,(H,28,29)
InChIKeyNAXZJIMLVJYGLB-UHFFFAOYSA-N
XLogP5.01
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 78018818
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
(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
[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methanamine
CID 125479327
2-[3-[[1-(4-chlorobenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10143252
2-ethoxy-3-(3-methylphenyl)propanoic acid
CID 84722685
3-[3-[1-(6-chloro-1,2-benzoxazol-3-yl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]oxyphenyl]-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 10100518
2-ethoxy-3-phenylpropanoic acid
CID 54403311
3-(3-chlorophenyl)-2-ethoxypropanoic acid
CID 84726077
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
(2R)-2-[2-[[1-(4-methoxybenzoyl)-2-methyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenoxy]propanoic acid
CID 10119125
methyl 2-[4-(3-benzyl-1,2-dimethylindol-5-yl)phenoxy]acetate
CID 68814817

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid?
The IUPAC name of 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid (CID 71165173) is 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid.
What is the SMILES notation for 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid?
The canonical SMILES for 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1cccc(Cc2c(C)n(C)c3ccc(OC(F)(F)F)cc23)c1)C(=O)O.
What is the InChIKey of 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid?
The InChIKey is NAXZJIMLVJYGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-4-30-21(22(28)29)12-16-7-5-6-15(10-16)11-18-14(2)27(3)20-9-8-17(13-19(18)20)31-23(24,25)26/h5-10,13,21H,4,11-12H2,1-3H3,(H,28,29).
What are the key properties of 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid?
3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid has a molecular weight of 435.44 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[1,2-dimethyl-5-(trifluoromethoxy)indol-3-yl]methyl]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 71165173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).