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

C17H13BrFNO2S — CID 24989252

IUPAC2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(Br)cc1
InChIInChI=1S/C17H13BrFNO2S/c1-10-14(8-16(21)22)15-7-4-12(19)9-20(15)17(10)23-13-5-2-11(18)3-6-13/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyQMOBLEDGZGIBFK-UHFFFAOYSA-N
MW394.27 g/mol
LogP4.93
Rot. Bonds4

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

2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (PubChem CID 24989252) has the molecular formula C17H13BrFNO2S and a molecular weight of 394.27 g/mol. Its IUPAC name is 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
PubChem CID24989252
Molecular FormulaC17H13BrFNO2S
Molecular Weight394.27 g/mol
Exact Mass392.98
IUPAC Name2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(Br)cc1
InChIInChI=1S/C17H13BrFNO2S/c1-10-14(8-16(21)22)15-7-4-12(19)9-20(15)17(10)23-13-5-2-11(18)3-6-13/h2-7,9H,8H2,1H3,(H,21,22)
InChIKeyQMOBLEDGZGIBFK-UHFFFAOYSA-N
XLogP4.93
TPSA41.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-Fluoro-3-(2-fluoro-4-methylsulfonylphenyl)sulfanyl-2-methylindolizin-1-yl]acetic acid
CID 59145768
[3-(2,4-Dichlorophenylsulfanyl)-6-fluoro-2-methylindolizin-1-yl]acetic acid
CID 24824736
2-[6-Fluoro-2-methyl-3-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]sulfanylindolizin-1-yl]acetic acid
CID 24988886
(2R)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
CID 24988887
(2S)-2-[6-fluoro-2-methyl-3-(4-methylsulfonylphenyl)sulfanylindolizin-1-yl]propanoic acid
CID 24988888
[3-(4-Ethanesulfonylphenylsulfanyl)-6-fluoro-2-methylindolizin-1-yl]acetic acid
CID 24988889
2-[3-[4-(Ethylsulfonylamino)phenyl]sulfonyl-6-fluoro-2-methylindolizin-1-yl]acetic acid
CID 24989250
2-[6-Fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid
CID 24991521
2-[6-Fluoro-2-methyl-3-(4-pyridin-2-ylphenyl)sulfanylindolizin-1-yl]acetic acid
CID 24991524
[6-Fluoro-3-(4-methanesulfonylphenylsulfanyl)-2-methylindolizin-1-yl]acetic acid
CID 57750737
[3-(4-Methanesulfonylphenylsulfanyl)-2-methyl-7-trifluoromethylindolizin-1-yl]acetic acid
CID 57750743
[3-(4-Methanesulfonylphenylsulfanyl)-2-methyl-6-trifluoromethylindolizin-1-yl]acetic acid
CID 57750747

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid (CID 24989252) is 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(Br)cc1.
What is the InChIKey of 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
The InChIKey is QMOBLEDGZGIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrFNO2S/c1-10-14(8-16(21)22)15-7-4-12(19)9-20(15)17(10)23-13-5-2-11(18)3-6-13/h2-7,9H,8H2,1H3,(H,21,22).
What are the key properties of 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid?
2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid has a molecular weight of 394.27 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-bromophenyl)sulfanyl-6-fluoro-2-methylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24989252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).