3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid

C17H14ClNO4S — CID 68674744

IUPAC3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14ClNO4S/c18-13-6-8-16-12(10-13)11-14(7-9-17(20)21)19(16)24(22,23)15-4-2-1-3-5-15/h1-6,8,10-11H,7,9H2,(H,20,21)
InChIKeyKWWUGVCSFKNBOZ-UHFFFAOYSA-N
MW363.82 g/mol
LogP3.55
Rot. Bonds5

About 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid

3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid (PubChem CID 68674744) has the molecular formula C17H14ClNO4S and a molecular weight of 363.82 g/mol. Its IUPAC name is 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
PubChem CID68674744
Molecular FormulaC17H14ClNO4S
Molecular Weight363.82 g/mol
Exact Mass363.03
IUPAC Name3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
SMILESO=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H14ClNO4S/c18-13-6-8-16-12(10-13)11-14(7-9-17(20)21)19(16)24(22,23)15-4-2-1-3-5-15/h1-6,8,10-11H,7,9H2,(H,20,21)
InChIKeyKWWUGVCSFKNBOZ-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

[5-Fluoro-1-(3-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11494321
[5-Fluoro-1-(4-fluoro-benzenesulfonyl)-2-methyl-1H-indol-3-yl]-acetic acid
CID 11537884
(1-Benzenesulfonyl-5-fluoro-2-methyl-1H-indol-3-yl)-acetic acid
CID 11573799
3-[4-[[2-[5-chloro-1-(diphenylmethyl)-2-methyl-1H-indol-3-yl]-ethyl]sulfonyl]phenyl]propanoic acid
CID 11577779
[1-(2,5-Dichloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11625836
[1-(4-Chloro-benzenesulfonyl)-5-fluoro-2-methyl-1H-indol-3-yl]-acetic acid
CID 11675335
4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid
CID 68675602
4-[1-(2,1,3-Benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68676158
4-(5-Chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid
CID 68676761
4-(5-Chloro-1-naphthalen-2-ylsulfonylindol-2-yl)butanoic acid
CID 68676826
4-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68677403
4-[1-(3-Chlorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137633420

Frequently Asked Questions

What is the IUPAC name of 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid (CID 68674744) is 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid is O=C(O)CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid?
The InChIKey is KWWUGVCSFKNBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO4S/c18-13-6-8-16-12(10-13)11-14(7-9-17(20)21)19(16)24(22,23)15-4-2-1-3-5-15/h1-6,8,10-11H,7,9H2,(H,20,21).
What are the key properties of 3-[1-(benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid?
3-[1-(benzenesulfonyl)-5-chloroindol-2-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-2-yl]propanoic acid is sourced from PubChem (CID 68674744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).