3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid

C22H18FN3O5S — CID 58056468

IUPAC3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)cn1
InChIInChI=1S/C22H18FN3O5S/c1-31-22-24-11-16(12-25-22)14-3-2-4-18(9-14)32(29,30)26-13-15(5-8-21(27)28)19-10-17(23)6-7-20(19)26/h2-4,6-7,9-13H,5,8H2,1H3,(H,27,28)
InChIKeyDQKCJYCMWPDSHY-UHFFFAOYSA-N
MW455.47 g/mol
LogP3.50
Rot. Bonds7

About 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58056468) has the molecular formula C22H18FN3O5S and a molecular weight of 455.47 g/mol. Its IUPAC name is 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58056468
Molecular FormulaC22H18FN3O5S
Molecular Weight455.47 g/mol
Exact Mass455.10
IUPAC Name3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)cn1
InChIInChI=1S/C22H18FN3O5S/c1-31-22-24-11-16(12-25-22)14-3-2-4-18(9-14)32(29,30)26-13-15(5-8-21(27)28)19-10-17(23)6-7-20(19)26/h2-4,6-7,9-13H,5,8H2,1H3,(H,27,28)
InChIKeyDQKCJYCMWPDSHY-UHFFFAOYSA-N
XLogP3.50
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 58056468) is 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid is COc1ncc(-c2cccc(S(=O)(=O)n3cc(CCC(=O)O)c4cc(F)ccc43)c2)cn1.
What is the InChIKey of 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is DQKCJYCMWPDSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O5S/c1-31-22-24-11-16(12-25-22)14-3-2-4-18(9-14)32(29,30)26-13-15(5-8-21(27)28)19-10-17(23)6-7-20(19)26/h2-4,6-7,9-13H,5,8H2,1H3,(H,27,28).
What are the key properties of 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 455.47 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-1-[3-(2-methoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58056468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).