2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

C22H18FN3O4S — CID 58201220

IUPAC2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ncncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H18FN3O4S/c1-14-17(18-9-15(23)7-8-20(18)26(14)12-22(27)28)10-19-21(11-24-13-25-19)31(29,30)16-5-3-2-4-6-16/h2-9,11,13H,10,12H2,1H3,(H,27,28)
InChIKeyPKXQMTGKTASBCY-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.39
Rot. Bonds6

About 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid

2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (PubChem CID 58201220) has the molecular formula C22H18FN3O4S and a molecular weight of 439.47 g/mol. Its IUPAC name is 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
PubChem CID58201220
Molecular FormulaC22H18FN3O4S
Molecular Weight439.47 g/mol
Exact Mass439.10
IUPAC Name2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
SMILESCc1c(Cc2ncncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O
InChIInChI=1S/C22H18FN3O4S/c1-14-17(18-9-15(23)7-8-20(18)26(14)12-22(27)28)10-19-21(11-24-13-25-19)31(29,30)16-5-3-2-4-6-16/h2-9,11,13H,10,12H2,1H3,(H,27,28)
InChIKeyPKXQMTGKTASBCY-UHFFFAOYSA-N
XLogP3.39
TPSA102.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
methyl 2-[3-[[2-(benzenesulfonyl)-4-chlorophenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 67043779
2-[3-[(5-chloro-3-pyridin-2-ylsulfonylthiophen-2-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 42645098
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
CID 67159649
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144
methyl 2-[3-[[2-(benzenesulfonyl)-1,3-oxazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetate
CID 68761897
2-[5-fluoro-3-[(8-hydroxyquinolin-2-yl)methyl]-2-methylindol-1-yl]acetic acid;2-[5-fluoro-2-methyl-3-(quinoxalin-2-ylmethyl)indol-1-yl]acetic acid
CID 158810185
2-[3-[[2-(benzenesulfonyl)-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]ethyl acetate
CID 174607419
2-[3-[[2-(3,4-difluorophenoxy)phenyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159574

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The IUPAC name of 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid (CID 58201220) is 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The canonical SMILES for 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is Cc1c(Cc2ncncc2S(=O)(=O)c2ccccc2)c2cc(F)ccc2n1CC(=O)O.
What is the InChIKey of 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
The InChIKey is PKXQMTGKTASBCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FN3O4S/c1-14-17(18-9-15(23)7-8-20(18)26(14)12-22(27)28)10-19-21(11-24-13-25-19)31(29,30)16-5-3-2-4-6-16/h2-9,11,13H,10,12H2,1H3,(H,27,28).
What are the key properties of 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid?
2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid has a molecular weight of 439.47 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid is sourced from PubChem (CID 58201220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).