3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid

C25H23NO5S — CID 22558723

IUPAC3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCS(=O)(=O)c2ccccc2)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C25H23NO5S/c27-25(28)11-7-18-6-10-24(31-14-15-32(29,30)21-4-2-1-3-5-21)22(16-18)19-8-9-23-20(17-19)12-13-26-23/h1-6,8-10,12-13,16-17,26H,7,11,14-15H2,(H,27,28)
InChIKeyJRBSTVQAEYARBG-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.70
Rot. Bonds9

About 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid

3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid (PubChem CID 22558723) has the molecular formula C25H23NO5S and a molecular weight of 449.53 g/mol. Its IUPAC name is 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
PubChem CID22558723
Molecular FormulaC25H23NO5S
Molecular Weight449.53 g/mol
Exact Mass449.13
IUPAC Name3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCCS(=O)(=O)c2ccccc2)c(-c2ccc3[nH]ccc3c2)c1
InChIInChI=1S/C25H23NO5S/c27-25(28)11-7-18-6-10-24(31-14-15-32(29,30)21-4-2-1-3-5-21)22(16-18)19-8-9-23-20(17-19)12-13-26-23/h1-6,8-10,12-13,16-17,26H,7,11,14-15H2,(H,27,28)
InChIKeyJRBSTVQAEYARBG-UHFFFAOYSA-N
XLogP4.70
TPSA96.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid (CID 22558723) is 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCCS(=O)(=O)c2ccccc2)c(-c2ccc3[nH]ccc3c2)c1.
What is the InChIKey of 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
The InChIKey is JRBSTVQAEYARBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO5S/c27-25(28)11-7-18-6-10-24(31-14-15-32(29,30)21-4-2-1-3-5-21)22(16-18)19-8-9-23-20(17-19)12-13-26-23/h1-6,8-10,12-13,16-17,26H,7,11,14-15H2,(H,27,28).
What are the key properties of 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid?
3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid has a molecular weight of 449.53 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(benzenesulfonyl)ethoxy]-3-(1H-indol-5-yl)phenyl]propanoic acid is sourced from PubChem (CID 22558723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).