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

C27H24N2O5S — CID 58837905

IUPAC3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C27H24N2O5S/c1-2-34-21-9-11-25-23(16-21)20(8-12-27(30)31)17-29(25)35(32,33)26-6-4-3-5-22(26)18-7-10-24-19(15-18)13-14-28-24/h3-7,9-11,13-17,28H,2,8,12H2,1H3,(H,30,31)
InChIKeyJJYWEDCPJPYUPK-UHFFFAOYSA-N
MW488.57 g/mol
LogP5.44
Rot. Bonds8

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

3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 58837905) has the molecular formula C27H24N2O5S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID58837905
Molecular FormulaC27H24N2O5S
Molecular Weight488.57 g/mol
Exact Mass488.14
IUPAC Name3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1-c1ccc2[nH]ccc2c1
InChIInChI=1S/C27H24N2O5S/c1-2-34-21-9-11-25-23(16-21)20(8-12-27(30)31)17-29(25)35(32,33)26-6-4-3-5-22(26)18-7-10-24-19(15-18)13-14-28-24/h3-7,9-11,13-17,28H,2,8,12H2,1H3,(H,30,31)
InChIKeyJJYWEDCPJPYUPK-UHFFFAOYSA-N
XLogP5.44
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 58837905) is 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccccc1-c1ccc2[nH]ccc2c1.
What is the InChIKey of 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is JJYWEDCPJPYUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5S/c1-2-34-21-9-11-25-23(16-21)20(8-12-27(30)31)17-29(25)35(32,33)26-6-4-3-5-22(26)18-7-10-24-19(15-18)13-14-28-24/h3-7,9-11,13-17,28H,2,8,12H2,1H3,(H,30,31).
What are the key properties of 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 488.57 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-1-[2-(1H-indol-5-yl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 58837905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).