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

C18H16ClNO4S — CID 68677403

IUPAC4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16ClNO4S/c19-14-9-10-17-13(11-14)12-15(5-4-8-18(21)22)20(17)25(23,24)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8H2,(H,21,22)
InChIKeySBAAVYXBNCUZEH-UHFFFAOYSA-N
MW377.85 g/mol
LogP3.94
Rot. Bonds6

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

4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid (PubChem CID 68677403) has the molecular formula C18H16ClNO4S and a molecular weight of 377.85 g/mol. Its IUPAC name is 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
PubChem CID68677403
Molecular FormulaC18H16ClNO4S
Molecular Weight377.85 g/mol
Exact Mass377.05
IUPAC Name4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid
SMILESO=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1
InChIInChI=1S/C18H16ClNO4S/c19-14-9-10-17-13(11-14)12-15(5-4-8-18(21)22)20(17)25(23,24)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8H2,(H,21,22)
InChIKeySBAAVYXBNCUZEH-UHFFFAOYSA-N
XLogP3.94
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.85
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Tetrahydro-carbazole, (+/-)12
CID 25218829
Tetrahydro-carbazole, (+/-)14
CID 25218831
Tetrahydro-carbazole, (+/-)15
CID 25218832
[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-(Benzenesulfonyl)-5-chloroindol-2-yl]-2,2-dimethylbutanoic acid
CID 68675602

Frequently Asked Questions

What is the IUPAC name of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid?
The IUPAC name of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid (CID 68677403) is 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid.
What is the SMILES notation for 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid?
The canonical SMILES for 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid is O=C(O)CCCc1cc2cc(Cl)ccc2n1S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid?
The InChIKey is SBAAVYXBNCUZEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO4S/c19-14-9-10-17-13(11-14)12-15(5-4-8-18(21)22)20(17)25(23,24)16-6-2-1-3-7-16/h1-3,6-7,9-12H,4-5,8H2,(H,21,22).
What are the key properties of 4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid?
4-[1-(benzenesulfonyl)-5-chloroindol-2-yl]butanoic acid has a molecular weight of 377.85 g/mol, XLogP of 3.94, 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]butanoic acid is sourced from PubChem (CID 68677403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).