4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid

C20H17F2NO3 — CID 139340122

IUPAC4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCCc1ccc2c(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c[nH]c2c1
InChIInChI=1S/C20H17F2NO3/c1-2-11-3-5-13-16(10-23-18(13)7-11)15(20(25)26)9-19(24)14-6-4-12(21)8-17(14)22/h3-8,10,15,23H,2,9H2,1H3,(H,25,26)
InChIKeyOJUJULWPASQHQQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.45
Rot. Bonds6

About 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid

4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 139340122) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID139340122
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCCc1ccc2c(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c[nH]c2c1
InChIInChI=1S/C20H17F2NO3/c1-2-11-3-5-13-16(10-23-18(13)7-11)15(20(25)26)9-19(24)14-6-4-12(21)8-17(14)22/h3-8,10,15,23H,2,9H2,1H3,(H,25,26)
InChIKeyOJUJULWPASQHQQ-UHFFFAOYSA-N
XLogP4.45
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,4-difluorophenyl)-2-(7-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
CID 129235177
4-(2,4-dimethylphenyl)-2-(6-fluoro-1H-indol-3-yl)-4-oxobutanoic acid
CID 147786619
4-(2,4-difluorophenyl)-2-(5-methoxy-1H-indol-3-yl)-4-oxobutanoic acid
CID 139328118
4-(2,4-difluorophenyl)-2-(1-methylindol-3-yl)-4-oxobutanoic acid
CID 139328131
4-(2,4-difluorophenyl)-2-(4-ethyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(4-methyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-2-(5-methyl-1H-indol-3-yl)-4-oxobutanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(4-propan-2-yl-1H-indol-3-yl)butanoic acid;4-(2,4-difluorophenyl)-4-oxo-2-(4-propyl-1H-indol-3-yl)butanoic acid
CID 158377058
5-chloro-1H-indole;2-(5-chloro-1H-indol-3-yl)-4-(2,4-difluorophenyl)-4-oxobutanoic acid;[(E)-3-(2,4-difluorophenyl)-3-oxoprop-1-enyl] formate
CID 159189108
2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetic acid
CID 115073431
2-(5-fluoro-1H-indol-3-yl)hexanoic acid
CID 67748915
4-(2,5-dimethylphenyl)-2-(1H-indol-3-yl)-4-oxobutanoic acid
CID 13077495
3-(5-ethyl-1H-indol-3-yl)butanoic acid
CID 82277503
ethyl 2-(6-fluoro-1H-indol-3-yl)-2-hydroxyacetate
CID 115073267
1-(2,4-difluorophenyl)-2-(4-methylphenyl)ethanone
CID 43337683

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid (CID 139340122) is 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid is CCc1ccc2c(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c[nH]c2c1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is OJUJULWPASQHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-2-11-3-5-13-16(10-23-18(13)7-11)15(20(25)26)9-19(24)14-6-4-12(21)8-17(14)22/h3-8,10,15,23H,2,9H2,1H3,(H,25,26).
What are the key properties of 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid has a molecular weight of 357.36 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-2-(6-ethyl-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 139340122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).