2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid

C19H16F3NO5 — CID 4588074

IUPAC2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(OC)c(-c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C19H16F3NO5/c1-26-10-4-6-16(27-2)14(7-10)18-13(9-17(24)25)12-8-11(28-19(20,21)22)3-5-15(12)23-18/h3-8,23H,9H2,1-2H3,(H,24,25)
InChIKeyVGDIMKWDKYPGHS-UHFFFAOYSA-N
MW395.33 g/mol
LogP4.38
Rot. Bonds6

About 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid

2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid (PubChem CID 4588074) has the molecular formula C19H16F3NO5 and a molecular weight of 395.33 g/mol. Its IUPAC name is 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
PubChem CID4588074
Molecular FormulaC19H16F3NO5
Molecular Weight395.33 g/mol
Exact Mass395.10
IUPAC Name2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
SMILESCOc1ccc(OC)c(-c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIInChI=1S/C19H16F3NO5/c1-26-10-4-6-16(27-2)14(7-10)18-13(9-17(24)25)12-8-11(28-19(20,21)22)3-5-15(12)23-18/h3-8,23H,9H2,1-2H3,(H,24,25)
InChIKeyVGDIMKWDKYPGHS-UHFFFAOYSA-N
XLogP4.38
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.33
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(carboxymethyl)-2-(2,5-dimethoxyphenyl)-1H-indole-5-carboxylic acid
CID 4233238
2-[2-(3-methoxy-4-phenylmethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 5178420
2-[2-(2,3-dichlorophenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid
CID 3967064
2-[2-(2,5-dimethoxyphenyl)-7-fluoro-1H-indol-3-yl]acetic acid
CID 4021038
2-[2-(2,4-difluorophenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 4667197
2-[2-(5-chloro-2-methoxyphenyl)-5-phenoxy-1H-indol-3-yl]acetic acid
CID 4645813
2-[5-bromo-2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3257517
2-(5-methoxy-2-phenyl-1H-indol-3-yl)acetic acid
CID 3597167
2-[2-(2,5-dimethylphenyl)-5-methoxy-1H-indol-3-yl]acetic acid
CID 3579332
2-(5-bromo-2-methoxyphenyl)-3-(carboxymethyl)-1H-indole-5-carboxylic acid
CID 3633848
2-[5-tert-butyl-2-(5-chloro-2-methoxyphenyl)-1H-indol-3-yl]acetic acid
CID 3537628
2-[2-(2,4-dimethoxyphenyl)-1H-indol-3-yl]acetic acid
CID 5132997

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The IUPAC name of 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid (CID 4588074) is 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The canonical SMILES for 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid is COc1ccc(OC)c(-c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1.
What is the InChIKey of 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
The InChIKey is VGDIMKWDKYPGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO5/c1-26-10-4-6-16(27-2)14(7-10)18-13(9-17(24)25)12-8-11(28-19(20,21)22)3-5-15(12)23-18/h3-8,23H,9H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid?
2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid has a molecular weight of 395.33 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethoxyphenyl)-5-(trifluoromethoxy)-1H-indol-3-yl]acetic acid is sourced from PubChem (CID 4588074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).