4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid

C20H17F2NO3 — CID 129235020

IUPAC4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCCc1ccc2[nH]cc(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c2c1
InChIInChI=1S/C20H17F2NO3/c1-2-11-3-6-18-14(7-11)16(10-23-18)15(20(25)26)9-19(24)13-5-4-12(21)8-17(13)22/h3-8,10,15,23H,2,9H2,1H3,(H,25,26)
InChIKeyWXMKUPWEWLFNKQ-UHFFFAOYSA-N
MW357.36 g/mol
LogP4.45
Rot. Bonds6

About 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid

4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid (PubChem CID 129235020) has the molecular formula C20H17F2NO3 and a molecular weight of 357.36 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
PubChem CID129235020
Molecular FormulaC20H17F2NO3
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid
SMILESCCc1ccc2[nH]cc(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c2c1
InChIInChI=1S/C20H17F2NO3/c1-2-11-3-6-18-14(7-11)16(10-23-18)15(20(25)26)9-19(24)13-5-4-12(21)8-17(13)22/h3-8,10,15,23H,2,9H2,1H3,(H,25,26)
InChIKeyWXMKUPWEWLFNKQ-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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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid (CID 129235020) is 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid is CCc1ccc2[nH]cc(C(CC(=O)c3ccc(F)cc3F)C(=O)O)c2c1.
What is the InChIKey of 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
The InChIKey is WXMKUPWEWLFNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO3/c1-2-11-3-6-18-14(7-11)16(10-23-18)15(20(25)26)9-19(24)13-5-4-12(21)8-17(13)22/h3-8,10,15,23H,2,9H2,1H3,(H,25,26).
What are the key properties of 4-(2,4-difluorophenyl)-2-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid?
4-(2,4-difluorophenyl)-2-(5-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-(5-ethyl-1H-indol-3-yl)-4-oxobutanoic acid is sourced from PubChem (CID 129235020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).