2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid

C21H20F3NO4 — CID 142868615

IUPAC2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(C)n(-c2cccc(OC(C)(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C21H20F3NO4/c1-12-13(2)25(18-11-16(8-9-17(12)18)29-21(22,23)24)14-6-5-7-15(10-14)28-20(3,4)19(26)27/h5-11H,1-4H3,(H,26,27)
InChIKeyNVODBBBFFASKCU-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.39
Rot. Bonds5

About 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid

2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 142868615) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid
PubChem CID142868615
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid
SMILESCc1c(C)n(-c2cccc(OC(C)(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc12
InChIInChI=1S/C21H20F3NO4/c1-12-13(2)25(18-11-16(8-9-17(12)18)29-21(22,23)24)14-6-5-7-15(10-14)28-20(3,4)19(26)27/h5-11H,1-4H3,(H,26,27)
InChIKeyNVODBBBFFASKCU-UHFFFAOYSA-N
XLogP5.39
TPSA60.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic 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-methyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141051034
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
2-[[6-[3-(4-chlorobenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]-2-pyridinyl]oxy]-2-methylpropanoic acid
CID 10459733
(2R)-2-[3-[3-[(3Z)-5-chloro-2-methylidenehexa-3,5-dienoyl]-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoic acid;ethane
CID 142868873
2-[4-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 10053047
5,5,5-trifluoro-2-[[3-[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenyl]methyl]pentanoic acid
CID 58818284
sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]propanoate
CID 159275860
acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
(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-[1,2-dimethyl-3-(3-methylphenyl)indol-5-yl]oxy-2-methylpropanoic acid
CID 20529186
3-[3-[2-carbamoyl-6-(trifluoromethoxy)indol-1-yl]phenyl]-2,2-dimethylpropanoic acid
CID 170751275
sodium (2S)-2-[3-[3-(6-methoxy-1,2-benzoxazol-3-yl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]butanoate
CID 162140111

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid (CID 142868615) is 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid is Cc1c(C)n(-c2cccc(OC(C)(C)C(=O)O)c2)c2cc(OC(F)(F)F)ccc12.
What is the InChIKey of 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is NVODBBBFFASKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-12-13(2)25(18-11-16(8-9-17(12)18)29-21(22,23)24)14-6-5-7-15(10-14)28-20(3,4)19(26)27/h5-11H,1-4H3,(H,26,27).
What are the key properties of 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 407.39 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2,3-dimethyl-6-(trifluoromethoxy)indol-1-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 142868615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).