2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid

C20H14F7NO3 — CID 87323193

IUPAC2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C(F)(F)F)c(F)cc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H14F7NO3/c1-10-13(7-18(29)30)14-6-15(19(22,23)24)16(21)8-17(14)28(10)9-11-3-2-4-12(5-11)31-20(25,26)27/h2-6,8H,7,9H2,1H3,(H,29,30)
InChIKeyGWGHLDJGKIDOBK-UHFFFAOYSA-N
MW449.32 g/mol
LogP5.68
Rot. Bonds5

About 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid

2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid (PubChem CID 87323193) has the molecular formula C20H14F7NO3 and a molecular weight of 449.32 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
PubChem CID87323193
Molecular FormulaC20H14F7NO3
Molecular Weight449.32 g/mol
Exact Mass449.09
IUPAC Name2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(C(F)(F)F)c(F)cc2n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C20H14F7NO3/c1-10-13(7-18(29)30)14-6-15(19(22,23)24)16(21)8-17(14)28(10)9-11-3-2-4-12(5-11)31-20(25,26)27/h2-6,8H,7,9H2,1H3,(H,29,30)
InChIKeyGWGHLDJGKIDOBK-UHFFFAOYSA-N
XLogP5.68
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.32
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic 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

acetic acid;6-chloro-2,3-dimethyl-1-[[3-(trifluoromethoxy)phenyl]methyl]indole
CID 67244607
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
2-[6-chloro-5-methoxy-2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 58443424
2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[3-[[3-(4-methoxybenzoyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-2-methylpropanoic acid
CID 18438812
2-[6-chloro-1-[(3-chlorophenyl)methyl]-5-methoxy-2-methylindol-3-yl]acetic acid
CID 58957239
2-[5-methoxy-1-[[3-(trifluoromethoxy)phenyl]methyl]indol-3-yl]acetic acid
CID 67243201
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[6-chloro-5-hydroxy-2-methyl-1-[[5-(trifluoromethoxy)thiophen-3-yl]methyl]indol-3-yl]acetic acid
CID 18453792
2-[3-[[3-(4-methoxyphenyl)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]butanoic acid
CID 10436465
2-[3-[[3-(4-chlorophenoxy)-2-methyl-6-(trifluoromethoxy)indol-1-yl]methyl]phenoxy]-3-methylbutanoate
CID 58818285
2-[5-methoxy-2-methyl-1-(pyridin-3-ylmethyl)indol-3-yl]acetic acid
CID 23368789

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid (CID 87323193) is 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(C(F)(F)F)c(F)cc2n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid?
The InChIKey is GWGHLDJGKIDOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F7NO3/c1-10-13(7-18(29)30)14-6-15(19(22,23)24)16(21)8-17(14)28(10)9-11-3-2-4-12(5-11)31-20(25,26)27/h2-6,8H,7,9H2,1H3,(H,29,30).
What are the key properties of 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid?
2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid has a molecular weight of 449.32 g/mol, XLogP of 5.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid is sourced from PubChem (CID 87323193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).