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

C22H21FN2O3S — CID 24991521

IUPAC2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-14-18(12-20(26)27)19-9-6-16(23)13-25(19)22(14)29-17-7-4-15(5-8-17)21(28)24-10-2-3-11-24/h4-9,13H,2-3,10-12H2,1H3,(H,26,27)
InChIKeyCVSAFTRUFBLZMG-UHFFFAOYSA-N
MW412.49 g/mol
LogP4.40
Rot. Bonds5

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

2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid (PubChem CID 24991521) has the molecular formula C22H21FN2O3S and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid
PubChem CID24991521
Molecular FormulaC22H21FN2O3S
Molecular Weight412.49 g/mol
Exact Mass412.13
IUPAC Name2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid
SMILESCc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(C(=O)N2CCCC2)cc1
InChIInChI=1S/C22H21FN2O3S/c1-14-18(12-20(26)27)19-9-6-16(23)13-25(19)22(14)29-17-7-4-15(5-8-17)21(28)24-10-2-3-11-24/h4-9,13H,2-3,10-12H2,1H3,(H,26,27)
InChIKeyCVSAFTRUFBLZMG-UHFFFAOYSA-N
XLogP4.40
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid (CID 24991521) is 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid is Cc1c(CC(=O)O)c2ccc(F)cn2c1Sc1ccc(C(=O)N2CCCC2)cc1.
What is the InChIKey of 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
The InChIKey is CVSAFTRUFBLZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O3S/c1-14-18(12-20(26)27)19-9-6-16(23)13-25(19)22(14)29-17-7-4-15(5-8-17)21(28)24-10-2-3-11-24/h4-9,13H,2-3,10-12H2,1H3,(H,26,27).
What are the key properties of 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid?
2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid has a molecular weight of 412.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-2-methyl-3-[4-(pyrrolidine-1-carbonyl)phenyl]sulfanylindolizin-1-yl]acetic acid is sourced from PubChem (CID 24991521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).