3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid

C25H23NO6S — CID 18449973

IUPAC3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H23NO6S/c1-2-31-21-11-14-24-23(16-21)18(8-15-25(27)28)17-26(24)33(29,30)22-12-9-20(10-13-22)32-19-6-4-3-5-7-19/h3-7,9-14,16-17H,2,8,15H2,1H3,(H,27,28)
InChIKeyPWNSDVBQNFLELJ-UHFFFAOYSA-N
MW465.53 g/mol
LogP5.09
Rot. Bonds9

About 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid

3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid (PubChem CID 18449973) has the molecular formula C25H23NO6S and a molecular weight of 465.53 g/mol. Its IUPAC name is 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
PubChem CID18449973
Molecular FormulaC25H23NO6S
Molecular Weight465.53 g/mol
Exact Mass465.12
IUPAC Name3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H23NO6S/c1-2-31-21-11-14-24-23(16-21)18(8-15-25(27)28)17-26(24)33(29,30)22-12-9-20(10-13-22)32-19-6-4-3-5-7-19/h3-7,9-14,16-17H,2,8,15H2,1H3,(H,27,28)
InChIKeyPWNSDVBQNFLELJ-UHFFFAOYSA-N
XLogP5.09
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.53
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid (CID 18449973) is 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid is CCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is PWNSDVBQNFLELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6S/c1-2-31-21-11-14-24-23(16-21)18(8-15-25(27)28)17-26(24)33(29,30)22-12-9-20(10-13-22)32-19-6-4-3-5-7-19/h3-7,9-14,16-17H,2,8,15H2,1H3,(H,27,28).
What are the key properties of 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid?
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 465.53 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 18449973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).