3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid

C18H16ClNO4S — CID 68675467

IUPAC3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
SMILESCc1cccc(S(=O)(=O)n2c(CCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C18H16ClNO4S/c1-12-3-2-4-16(9-12)25(23,24)20-15(6-8-18(21)22)11-13-10-14(19)5-7-17(13)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)
InChIKeyDSTZDUPVDQVGBR-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.86
Rot. Bonds5

About 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid

3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid (PubChem CID 68675467) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
PubChem CID68675467
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
SMILESCc1cccc(S(=O)(=O)n2c(CCC(=O)O)cc3cc(Cl)ccc32)c1
InChIInChI=1S/C18H16ClNO4S/c1-12-3-2-4-16(9-12)25(23,24)20-15(6-8-18(21)22)11-13-10-14(19)5-7-17(13)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22)
InChIKeyDSTZDUPVDQVGBR-UHFFFAOYSA-N
XLogP3.86
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-(9-(4-chlorobenzyl)-6-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 14372503
3-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
CID 68674744
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
4-[1-(4-Chlorophenyl)sulfonyl-5-(trifluoromethyl)indol-2-yl]butanoic acid
CID 137637824

Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid (CID 68675467) is 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid is Cc1cccc(S(=O)(=O)n2c(CCC(=O)O)cc3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
The InChIKey is DSTZDUPVDQVGBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c1-12-3-2-4-16(9-12)25(23,24)20-15(6-8-18(21)22)11-13-10-14(19)5-7-17(13)20/h2-5,7,9-11H,6,8H2,1H3,(H,21,22).
What are the key properties of 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid?
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid has a molecular weight of 377.85 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid is sourced from PubChem (CID 68675467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).