4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid

C19H12F5NO3 — CID 129225227

IUPAC4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2cc(C(F)(F)F)ccc12)c1ccc(F)cc1F
InChIInChI=1S/C19H12F5NO3/c20-10-2-4-12(15(21)6-10)17(26)7-13(18(27)28)14-8-25-16-5-9(19(22,23)24)1-3-11(14)16/h1-6,8,13,25H,7H2,(H,27,28)
InChIKeyPDXWGQZXPKBDPH-UHFFFAOYSA-N
MW397.30 g/mol
LogP4.91
Rot. Bonds5

About 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid

4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid (PubChem CID 129225227) has the molecular formula C19H12F5NO3 and a molecular weight of 397.30 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid
PubChem CID129225227
Molecular FormulaC19H12F5NO3
Molecular Weight397.30 g/mol
Exact Mass397.07
IUPAC Name4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2cc(C(F)(F)F)ccc12)c1ccc(F)cc1F
InChIInChI=1S/C19H12F5NO3/c20-10-2-4-12(15(21)6-10)17(26)7-13(18(27)28)14-8-25-16-5-9(19(22,23)24)1-3-11(14)16/h1-6,8,13,25H,7H2,(H,27,28)
InChIKeyPDXWGQZXPKBDPH-UHFFFAOYSA-N
XLogP4.91
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.30
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid (CID 129225227) is 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid is O=C(CC(C(=O)O)c1c[nH]c2cc(C(F)(F)F)ccc12)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
The InChIKey is PDXWGQZXPKBDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F5NO3/c20-10-2-4-12(15(21)6-10)17(26)7-13(18(27)28)14-8-25-16-5-9(19(22,23)24)1-3-11(14)16/h1-6,8,13,25H,7H2,(H,27,28).
What are the key properties of 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid has a molecular weight of 397.30 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-4-oxo-2-[6-(trifluoromethyl)-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 129225227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).