3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid

C17H14FNO4S — CID 18449979

IUPAC3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C17H14FNO4S/c18-13-7-8-16-15(10-13)12(6-9-17(20)21)11-19(16)24(22,23)14-4-2-1-3-5-14/h1-5,7-8,10-11H,6,9H2,(H,20,21)
InChIKeyFMBMLUHIPPMZFG-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.03
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid (PubChem CID 18449979) has the molecular formula C17H14FNO4S and a molecular weight of 347.37 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
PubChem CID18449979
Molecular FormulaC17H14FNO4S
Molecular Weight347.37 g/mol
Exact Mass347.06
IUPAC Name3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C17H14FNO4S/c18-13-7-8-16-15(10-13)12(6-9-17(20)21)11-19(16)24(22,23)14-4-2-1-3-5-14/h1-5,7-8,10-11H,6,9H2,(H,20,21)
InChIKeyFMBMLUHIPPMZFG-UHFFFAOYSA-N
XLogP3.03
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
CID 18449976
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58056517
3-[5-fluoro-1-[[5-[2-methyl-4-(trifluoromethyl)phenyl]-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056523
3-[1-[5-(3,4-dichlorophenyl)thiophen-2-yl]sulfonyl-5-fluoroindol-3-yl]propanoic acid
CID 58838026
3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056572
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
1-(benzenesulfonyl)-5-fluoroindole-3-carbaldehyde
CID 151908022
3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
CID 141220176
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid (CID 18449979) is 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(F)cc12.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid?
The InChIKey is FMBMLUHIPPMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4S/c18-13-7-8-16-15(10-13)12(6-9-17(20)21)11-19(16)24(22,23)14-4-2-1-3-5-14/h1-5,7-8,10-11H,6,9H2,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid is sourced from PubChem (CID 18449979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).