2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid

C21H18FN3O5S — CID 90727665

IUPAC2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(NCc2ccon2)cc1
InChIInChI=1S/C21H18FN3O5S/c1-13-18(11-21(26)27)19-10-14(22)2-7-20(19)25(13)31(28,29)17-5-3-15(4-6-17)23-12-16-8-9-30-24-16/h2-10,23H,11-12H2,1H3,(H,26,27)
InChIKeyBHBZWYCOICFCAB-UHFFFAOYSA-N
MW443.46 g/mol
LogP3.55
Rot. Bonds7

About 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid

2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid (PubChem CID 90727665) has the molecular formula C21H18FN3O5S and a molecular weight of 443.46 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid
PubChem CID90727665
Molecular FormulaC21H18FN3O5S
Molecular Weight443.46 g/mol
Exact Mass443.10
IUPAC Name2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(NCc2ccon2)cc1
InChIInChI=1S/C21H18FN3O5S/c1-13-18(11-21(26)27)19-10-14(22)2-7-20(19)25(13)31(28,29)17-5-3-15(4-6-17)23-12-16-8-9-30-24-16/h2-10,23H,11-12H2,1H3,(H,26,27)
InChIKeyBHBZWYCOICFCAB-UHFFFAOYSA-N
XLogP3.55
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid (CID 90727665) is 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(NCc2ccon2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid?
The InChIKey is BHBZWYCOICFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O5S/c1-13-18(11-21(26)27)19-10-14(22)2-7-20(19)25(13)31(28,29)17-5-3-15(4-6-17)23-12-16-8-9-30-24-16/h2-10,23H,11-12H2,1H3,(H,26,27).
What are the key properties of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid has a molecular weight of 443.46 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 90727665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).