4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid

C23H16F2N2O3 — CID 129225272

IUPAC4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2ccc(-c3ccccn3)cc12)c1ccc(F)cc1F
InChIInChI=1S/C23H16F2N2O3/c24-14-5-6-15(19(25)10-14)22(28)11-17(23(29)30)18-12-27-21-7-4-13(9-16(18)21)20-3-1-2-8-26-20/h1-10,12,17,27H,11H2,(H,29,30)
InChIKeyBTAYXIIRUQCVAH-UHFFFAOYSA-N
MW406.39 g/mol
LogP4.95
Rot. Bonds6

About 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid

4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid (PubChem CID 129225272) has the molecular formula C23H16F2N2O3 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid
PubChem CID129225272
Molecular FormulaC23H16F2N2O3
Molecular Weight406.39 g/mol
Exact Mass406.11
IUPAC Name4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid
SMILESO=C(CC(C(=O)O)c1c[nH]c2ccc(-c3ccccn3)cc12)c1ccc(F)cc1F
InChIInChI=1S/C23H16F2N2O3/c24-14-5-6-15(19(25)10-14)22(28)11-17(23(29)30)18-12-27-21-7-4-13(9-16(18)21)20-3-1-2-8-26-20/h1-10,12,17,27H,11H2,(H,29,30)
InChIKeyBTAYXIIRUQCVAH-UHFFFAOYSA-N
XLogP4.95
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
The IUPAC name of 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid (CID 129225272) is 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid.
What is the SMILES notation for 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
The canonical SMILES for 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid is O=C(CC(C(=O)O)c1c[nH]c2ccc(-c3ccccn3)cc12)c1ccc(F)cc1F.
What is the InChIKey of 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
The InChIKey is BTAYXIIRUQCVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N2O3/c24-14-5-6-15(19(25)10-14)22(28)11-17(23(29)30)18-12-27-21-7-4-13(9-16(18)21)20-3-1-2-8-26-20/h1-10,12,17,27H,11H2,(H,29,30).
What are the key properties of 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid?
4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid has a molecular weight of 406.39 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-difluorophenyl)-4-oxo-2-(5-pyridin-2-yl-1H-indol-3-yl)butanoic acid is sourced from PubChem (CID 129225272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).