2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid

C19H16F4N2O3 — CID 143038233

IUPAC2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(F)c(O)ccc2n1Cc1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C19H16F4N2O3/c1-10-13(8-16(27)28)17-14(6-7-15(26)18(17)20)25(10)9-11-2-4-12(5-3-11)24-19(21,22)23/h2-7,24,26H,8-9H2,1H3,(H,27,28)
InChIKeyQEWPXLKLMKLDDG-UHFFFAOYSA-N
MW396.34 g/mol
LogP4.40
Rot. Bonds5

About 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid

2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid (PubChem CID 143038233) has the molecular formula C19H16F4N2O3 and a molecular weight of 396.34 g/mol. Its IUPAC name is 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid
PubChem CID143038233
Molecular FormulaC19H16F4N2O3
Molecular Weight396.34 g/mol
Exact Mass396.11
IUPAC Name2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2c(F)c(O)ccc2n1Cc1ccc(NC(F)(F)F)cc1
InChIInChI=1S/C19H16F4N2O3/c1-10-13(8-16(27)28)17-14(6-7-15(26)18(17)20)25(10)9-11-2-4-12(5-3-11)24-19(21,22)23/h2-7,24,26H,8-9H2,1H3,(H,27,28)
InChIKeyQEWPXLKLMKLDDG-UHFFFAOYSA-N
XLogP4.40
TPSA74.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.34
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-[6-fluoro-5-hydroxy-1-[(4-hydroxyphenyl)methyl]-2-methylindol-3-yl]acetic acid
CID 18453878
2-[6-chloro-1-[(4-fluorophenyl)methyl]-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 18453730
2-[1-(cyclopentanecarbonyl)-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67244825
ethane;2-[1-[(Z)-2-ethenylsulfanylpent-2-enoyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 143414474
3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-4-carboxylic acid;3-(carboxymethyl)-1-[(4-hydroxyphenyl)methyl]-2-methylindole-5-carboxylic acid
CID 159005683
2-[1-[5-(difluoromethyl)thiophene-3-carbonyl]-4-fluoro-5-hydroxy-2-methylindol-3-yl]acetic acid
CID 67243879
2-[1-[(4-chlorophenyl)methyl]-2,5-dimethylindol-3-yl]acetic acid
CID 165351742
2-(1-benzyl-6-chloro-5-hydroxy-2-methylindol-3-yl)acetic acid;ethane
CID 91341000
2-[2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]indol-3-yl]acetic acid
CID 68956846
2-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 61294269
tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
CID 91501750
2-[6-fluoro-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]-5-(trifluoromethyl)indol-3-yl]acetic acid
CID 87323193

Frequently Asked Questions

What is the IUPAC name of 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid?
The IUPAC name of 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid (CID 143038233) is 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid.
What is the SMILES notation for 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid?
The canonical SMILES for 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid is Cc1c(CC(=O)O)c2c(F)c(O)ccc2n1Cc1ccc(NC(F)(F)F)cc1.
What is the InChIKey of 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid?
The InChIKey is QEWPXLKLMKLDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F4N2O3/c1-10-13(8-16(27)28)17-14(6-7-15(26)18(17)20)25(10)9-11-2-4-12(5-3-11)24-19(21,22)23/h2-7,24,26H,8-9H2,1H3,(H,27,28).
What are the key properties of 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid?
2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid has a molecular weight of 396.34 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-fluoro-5-hydroxy-2-methyl-1-[[4-(trifluoromethylamino)phenyl]methyl]indol-3-yl]acetic acid is sourced from PubChem (CID 143038233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).