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

C20H16FN3O5S — CID 11464546

IUPAC2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Nc2ccon2)cc1
InChIInChI=1S/C20H16FN3O5S/c1-12-16(11-20(25)26)17-10-13(21)2-7-18(17)24(12)30(27,28)15-5-3-14(4-6-15)22-19-8-9-29-23-19/h2-10H,11H2,1H3,(H,22,23)(H,25,26)
InChIKeyWCFCJZWTBZLJDR-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.68
Rot. Bonds6

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

2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid (PubChem CID 11464546) has the molecular formula C20H16FN3O5S and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid
PubChem CID11464546
Molecular FormulaC20H16FN3O5S
Molecular Weight429.43 g/mol
Exact Mass429.08
IUPAC Name2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid
SMILESCc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Nc2ccon2)cc1
InChIInChI=1S/C20H16FN3O5S/c1-12-16(11-20(25)26)17-10-13(21)2-7-18(17)24(12)30(27,28)15-5-3-14(4-6-15)22-19-8-9-29-23-19/h2-10H,11H2,1H3,(H,22,23)(H,25,26)
InChIKeyWCFCJZWTBZLJDR-UHFFFAOYSA-N
XLogP3.68
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylmethylamino)phenyl]sulfonylindol-3-yl]acetic acid
CID 90727665
2-[5-fluoro-2-methyl-1-[4-[(5-methyl-3-pyridinyl)amino]phenyl]sulfonylindol-3-yl]acetic acid
CID 91233530
2-[5-fluoro-2-methyl-1-(4-methylsulfonylphenyl)sulfonylindol-3-yl]acetic acid
CID 11407637
2-(5-fluoro-2-methyl-1-pyridin-3-ylsulfonylindol-3-yl)acetic acid
CID 11198842
2-[5-fluoro-2-methyl-1-[3-(trifluoromethylsulfonyl)phenyl]sulfonylindol-3-yl]acetic acid
CID 11352062
2-[5-fluoro-2-methyl-1-[4-[methyl(1,3-thiazol-2-yl)amino]phenyl]sulfonylindol-3-yl]acetic acid
CID 91113852
2-[1-[3-(dimethylcarbamoyl)phenyl]sulfonyl-5-fluoro-2-methylindol-3-yl]acetic acid
CID 11339083
2-[5-fluoro-2-methyl-1-(4-methylnaphthalen-1-yl)sulfonylindol-3-yl]acetic acid
CID 11418447
2-(1-benzylsulfonyl-5-fluoro-2-methylindol-3-yl)acetic acid
CID 11473905
2-[5-fluoro-2-methyl-1-[[6-(N-methyl-3-methylsulfonylanilino)-3-pyridinyl]sulfonyl]indol-3-yl]acetic acid
CID 91564511
2-[1-(4-chlorophenyl)sulfonyl-5-cyano-2-methylindol-3-yl]acetic acid
CID 11338250
2-[5-fluoro-2,6-dimethyl-1-[4-(trifluoromethylsulfanyl)phenyl]sulfonylindol-3-yl]acetic acid
CID 143414501

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid (CID 11464546) is 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid is Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(Nc2ccon2)cc1.
What is the InChIKey of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid?
The InChIKey is WCFCJZWTBZLJDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O5S/c1-12-16(11-20(25)26)17-10-13(21)2-7-18(17)24(12)30(27,28)15-5-3-14(4-6-15)22-19-8-9-29-23-19/h2-10H,11H2,1H3,(H,22,23)(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid?
2-[5-fluoro-2-methyl-1-[4-(1,2-oxazol-3-ylamino)phenyl]sulfonylindol-3-yl]acetic acid has a molecular weight of 429.43 g/mol, XLogP of 3.68, 6 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-ylamino)phenyl]sulfonylindol-3-yl]acetic acid is sourced from PubChem (CID 11464546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).