2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid

C20H15FN2O3S — CID 24850439

IUPAC2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(-c3cnco3)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H15FN2O3S/c1-12-20(16-8-14(21)4-7-17(16)23(12)10-19(24)25)27-15-5-2-13(3-6-15)18-9-22-11-26-18/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyZFGQRRIHDXWEPY-UHFFFAOYSA-N
MW382.42 g/mol
LogP4.98
Rot. Bonds5

About 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid (PubChem CID 24850439) has the molecular formula C20H15FN2O3S and a molecular weight of 382.42 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid
PubChem CID24850439
Molecular FormulaC20H15FN2O3S
Molecular Weight382.42 g/mol
Exact Mass382.08
IUPAC Name2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid
SMILESCc1c(Sc2ccc(-c3cnco3)cc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C20H15FN2O3S/c1-12-20(16-8-14(21)4-7-17(16)23(12)10-19(24)25)27-15-5-2-13(3-6-15)18-9-22-11-26-18/h2-9,11H,10H2,1H3,(H,24,25)
InChIKeyZFGQRRIHDXWEPY-UHFFFAOYSA-N
XLogP4.98
TPSA68.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid (CID 24850439) is 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid is Cc1c(Sc2ccc(-c3cnco3)cc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid?
The InChIKey is ZFGQRRIHDXWEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN2O3S/c1-12-20(16-8-14(21)4-7-17(16)23(12)10-19(24)25)27-15-5-2-13(3-6-15)18-9-22-11-26-18/h2-9,11H,10H2,1H3,(H,24,25).
What are the key properties of 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid has a molecular weight of 382.42 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[4-(1,3-oxazol-5-yl)phenyl]sulfanylindol-1-yl]acetic acid is sourced from PubChem (CID 24850439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).