4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid

C20H20ClNO4S — CID 68675602

IUPAC4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H20ClNO4S/c1-20(2,19(23)24)11-10-16-13-14-12-15(21)8-9-18(14)22(16)27(25,26)17-6-4-3-5-7-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,24)
InChIKeyFMZHGKSOZMYBLL-UHFFFAOYSA-N
MW405.90 g/mol
LogP4.58
Rot. Bonds6

About 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid

4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid (PubChem CID 68675602) has the molecular formula C20H20ClNO4S and a molecular weight of 405.90 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid
PubChem CID68675602
Molecular FormulaC20H20ClNO4S
Molecular Weight405.90 g/mol
Exact Mass405.08
IUPAC Name4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid
SMILESCC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C20H20ClNO4S/c1-20(2,19(23)24)11-10-16-13-14-12-15(21)8-9-18(14)22(16)27(25,26)17-6-4-3-5-7-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,24)
InChIKeyFMZHGKSOZMYBLL-UHFFFAOYSA-N
XLogP4.58
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.90
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-Fluoro-2-methyl-1-(toluene-4-sulfonyl)-1H-indol-3-yl]-acetic acid
CID 11245359
[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
[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-[5-Chloro-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]indol-2-yl]butanoic acid
CID 16048150
3-[1-(Benzenesulfonyl)-5-chloroindol-2-yl]propanoic acid
CID 68674744
4-[1-(2,1,3-Benzothiadiazol-5-ylsulfonyl)-5-chloroindol-2-yl]butanoic acid
CID 68676158
4-[5-Chloro-1-(3-methoxyphenyl)sulfonylindol-2-yl]butanoic acid
CID 68676471
4-[5-Chloro-1-(4-methoxyphenyl)sulfonylindol-2-yl]butanoic acid
CID 68676633
4-(5-Chloro-1-naphthalen-1-ylsulfonylindol-2-yl)butanoic acid
CID 68676761

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid (CID 68675602) is 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid is CC(C)(CCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid?
The InChIKey is FMZHGKSOZMYBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO4S/c1-20(2,19(23)24)11-10-16-13-14-12-15(21)8-9-18(14)22(16)27(25,26)17-6-4-3-5-7-17/h3-9,12-13H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid?
4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid has a molecular weight of 405.90 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 68675602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).