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

C17H14ClNO4S — CID 18449976

IUPAC3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C17H14ClNO4S/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)
InChIKeyVAOXLJQXHWOFQL-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.55
Rot. Bonds5

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

3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid (PubChem CID 18449976) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
PubChem CID18449976
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12
InChIInChI=1S/C17H14ClNO4S/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)
InChIKeyVAOXLJQXHWOFQL-UHFFFAOYSA-N
XLogP3.55
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.82
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(benzenesulfonyl)-5-fluoroindol-3-yl]propanoic acid
CID 18449979
3-[1-(benzenesulfonyl)-5-methylindol-3-yl]propanoic acid
CID 18449981
3-[5-chloro-1-[3-(2-chloro-3-fluorophenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056572
3-[5-chloro-1-(2-fluoro-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
CID 141220176
3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-chloro-1-[3-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonylindol-3-yl]propanoic acid
CID 58056480
3-[5-chloro-1-[3-(2-fluoro-4-phenylmethoxyphenyl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066793
3-[5-chloro-1-[3-(2,4-dimethoxypyrimidin-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
CID 25066994
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[5-chloro-1-[[5-(2-chloro-4-ethoxyphenyl)-3-pyridinyl]sulfonyl]indol-3-yl]propanoic acid
CID 58056492
3-[5-chloro-1-[5-(5-methylfuran-2-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58837987
3-[5-chloro-1-[5-(1H-pyrazol-4-yl)thiophen-2-yl]sulfonylindol-3-yl]propanoic acid
CID 58838214

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid (CID 18449976) is 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccccc2)c2ccc(Cl)cc12.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid?
The InChIKey is VAOXLJQXHWOFQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/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-chloroindol-3-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-chloroindol-3-yl]propanoic acid has a molecular weight of 363.82 g/mol, XLogP of 3.55, 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-chloroindol-3-yl]propanoic acid is sourced from PubChem (CID 18449976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).