2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid

C21H18FN3O2S — CID 24991866

IUPAC2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(-c2nccn2C)cc1
InChIInChI=1S/C21H18FN3O2S/c1-13-17(11-19(26)27)18-8-5-15(22)12-25(18)21(13)28-16-6-3-14(4-7-16)20-23-9-10-24(20)2/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyKQFHTBDVIOSURZ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.57
Rot. Bonds5

About 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid

2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid (PubChem CID 24991866) has the molecular formula C21H18FN3O2S and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid
PubChem CID24991866
Molecular FormulaC21H18FN3O2S
Molecular Weight395.46 g/mol
Exact Mass395.11
IUPAC Name2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(-c2nccn2C)cc1
InChIInChI=1S/C21H18FN3O2S/c1-13-17(11-19(26)27)18-8-5-15(22)12-25(18)21(13)28-16-6-3-14(4-7-16)20-23-9-10-24(20)2/h3-10,12H,11H2,1-2H3,(H,26,27)
InChIKeyKQFHTBDVIOSURZ-UHFFFAOYSA-N
XLogP4.57
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid (CID 24991866) is 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(-c2nccn2C)cc1.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The InChIKey is KQFHTBDVIOSURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O2S/c1-13-17(11-19(26)27)18-8-5-15(22)12-25(18)21(13)28-16-6-3-14(4-7-16)20-23-9-10-24(20)2/h3-10,12H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid?
2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid has a molecular weight of 395.46 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-[4-(1-methylimidazol-2-yl)phenyl]sulfanylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24991866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).