2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid

C21H23FN2O4S — CID 67159649

IUPAC2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
SMILESCCCNS(=O)(=O)c1cccc(Cc2c(C)n(CC(=O)O)c3ccc(F)cc23)c1
InChIInChI=1S/C21H23FN2O4S/c1-3-9-23-29(27,28)17-6-4-5-15(10-17)11-18-14(2)24(13-21(25)26)20-8-7-16(22)12-19(18)20/h4-8,10,12,23H,3,9,11,13H2,1-2H3,(H,25,26)
InChIKeyZPBFXCOEUXPALM-UHFFFAOYSA-N
MW418.49 g/mol
LogP3.45
Rot. Bonds8

About 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid

2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid (PubChem CID 67159649) has the molecular formula C21H23FN2O4S and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
PubChem CID67159649
Molecular FormulaC21H23FN2O4S
Molecular Weight418.49 g/mol
Exact Mass418.14
IUPAC Name2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid
SMILESCCCNS(=O)(=O)c1cccc(Cc2c(C)n(CC(=O)O)c3ccc(F)cc23)c1
InChIInChI=1S/C21H23FN2O4S/c1-3-9-23-29(27,28)17-6-4-5-15(10-17)11-18-14(2)24(13-21(25)26)20-8-7-16(22)12-19(18)20/h4-8,10,12,23H,3,9,11,13H2,1-2H3,(H,25,26)
InChIKeyZPBFXCOEUXPALM-UHFFFAOYSA-N
XLogP3.45
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[5-fluoro-2-methyl-3-[(3-phenoxyphenyl)methyl]indol-1-yl]acetic acid
CID 67159554
2-[3-[[5-(benzenesulfonyl)-1-methylimidazol-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 159576866
2-[3-[(4-tert-butylsulfanylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159539
2-[3-[(2-butan-2-ylsulfonylphenyl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 67159978
2-[3-[[5-(benzenesulfonyl)pyrimidin-4-yl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 58201220
2-[3-[(1,1-dioxo-1-benzothiophen-5-yl)methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 138662338
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
2-(3-benzylsulfanyl-5-fluoro-2-methylindol-1-yl)acetic acid
CID 69457532
2-[5-fluoro-2-methyl-3-[(3-methyl-2H-1,2,4-benzothiadiazin-6-yl)methyl]indol-1-yl]acetic acid
CID 138663255
2-[3-[[1-[(2,3-difluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-5-fluoro-2-methylindol-1-yl]acetic acid
CID 52919031
2-[5-fluoro-3-[[1-[(2-fluorophenyl)methyl]-6-oxo-3-pyridinyl]methyl]-2-methylindol-1-yl]acetic acid
CID 52919156
2-[5-fluoro-3-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-methylindol-1-yl]acetic acid
CID 67160144

Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid (CID 67159649) is 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid is CCCNS(=O)(=O)c1cccc(Cc2c(C)n(CC(=O)O)c3ccc(F)cc23)c1.
What is the InChIKey of 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid?
The InChIKey is ZPBFXCOEUXPALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O4S/c1-3-9-23-29(27,28)17-6-4-5-15(10-17)11-18-14(2)24(13-21(25)26)20-8-7-16(22)12-19(18)20/h4-8,10,12,23H,3,9,11,13H2,1-2H3,(H,25,26).
What are the key properties of 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid?
2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid has a molecular weight of 418.49 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-2-methyl-3-[[3-(propylsulfamoyl)phenyl]methyl]indol-1-yl]acetic acid is sourced from PubChem (CID 67159649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).