2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid

C18H15F2NO4S2 — CID 59145768

IUPAC2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C18H15F2NO4S2/c1-10-13(8-17(22)23)15-5-3-11(19)9-21(15)18(10)26-16-6-4-12(7-14(16)20)27(2,24)25/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyIXSKNUYJVTZORV-UHFFFAOYSA-N
MW411.45 g/mol
LogP3.71
Rot. Bonds5

About 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid

2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid (PubChem CID 59145768) has the molecular formula C18H15F2NO4S2 and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
PubChem CID59145768
Molecular FormulaC18H15F2NO4S2
Molecular Weight411.45 g/mol
Exact Mass411.04
IUPAC Name2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1F
InChIInChI=1S/C18H15F2NO4S2/c1-10-13(8-17(22)23)15-5-3-11(19)9-21(15)18(10)26-16-6-4-12(7-14(16)20)27(2,24)25/h3-7,9H,8H2,1-2H3,(H,22,23)
InChIKeyIXSKNUYJVTZORV-UHFFFAOYSA-N
XLogP3.71
TPSA75.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid (CID 59145768) is 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(S(C)(=O)=O)cc1F.
What is the InChIKey of 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
The InChIKey is IXSKNUYJVTZORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO4S2/c1-10-13(8-17(22)23)15-5-3-11(19)9-21(15)18(10)26-16-6-4-12(7-14(16)20)27(2,24)25/h3-7,9H,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid?
2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid has a molecular weight of 411.45 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 59145768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).