3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid

C26H25NO5S — CID 141220209

IUPAC3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2ccccc2)c(S(=O)(=O)n2cc(CCC(=O)O)c3ccccc32)c1C
InChIInChI=1S/C26H25NO5S/c1-3-32-24-15-14-22(19-9-5-4-6-10-19)26(18(24)2)33(30,31)27-17-20(13-16-25(28)29)21-11-7-8-12-23(21)27/h4-12,14-15,17H,3,13,16H2,1-2H3,(H,28,29)
InChIKeyOBIGKTJUAGUYAH-UHFFFAOYSA-N
MW463.56 g/mol
LogP5.27
Rot. Bonds8

About 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid

3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid (PubChem CID 141220209) has the molecular formula C26H25NO5S and a molecular weight of 463.56 g/mol. Its IUPAC name is 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
PubChem CID141220209
Molecular FormulaC26H25NO5S
Molecular Weight463.56 g/mol
Exact Mass463.15
IUPAC Name3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCCOc1ccc(-c2ccccc2)c(S(=O)(=O)n2cc(CCC(=O)O)c3ccccc32)c1C
InChIInChI=1S/C26H25NO5S/c1-3-32-24-15-14-22(19-9-5-4-6-10-19)26(18(24)2)33(30,31)27-17-20(13-16-25(28)29)21-11-7-8-12-23(21)27/h4-12,14-15,17H,3,13,16H2,1-2H3,(H,28,29)
InChIKeyOBIGKTJUAGUYAH-UHFFFAOYSA-N
XLogP5.27
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.56
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid (CID 141220209) is 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid is CCOc1ccc(-c2ccccc2)c(S(=O)(=O)n2cc(CCC(=O)O)c3ccccc32)c1C.
What is the InChIKey of 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is OBIGKTJUAGUYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO5S/c1-3-32-24-15-14-22(19-9-5-4-6-10-19)26(18(24)2)33(30,31)27-17-20(13-16-25(28)29)21-11-7-8-12-23(21)27/h4-12,14-15,17H,3,13,16H2,1-2H3,(H,28,29).
What are the key properties of 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid?
3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 463.56 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-ethoxy-2-methyl-6-phenylphenyl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 141220209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).