3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid

C20H21NO6S — CID 71213005

IUPAC3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C20H21NO6S/c1-3-27-15-5-8-17(9-6-15)28(24,25)21-13-14(4-11-20(22)23)18-12-16(26-2)7-10-19(18)21/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyABIMGUFOLPCBPP-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.30
Rot. Bonds8

About 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid

3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid (PubChem CID 71213005) has the molecular formula C20H21NO6S and a molecular weight of 403.46 g/mol. Its IUPAC name is 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
PubChem CID71213005
Molecular FormulaC20H21NO6S
Molecular Weight403.46 g/mol
Exact Mass403.11
IUPAC Name3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
SMILESCCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1
InChIInChI=1S/C20H21NO6S/c1-3-27-15-5-8-17(9-6-15)28(24,25)21-13-14(4-11-20(22)23)18-12-16(26-2)7-10-19(18)21/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23)
InChIKeyABIMGUFOLPCBPP-UHFFFAOYSA-N
XLogP3.30
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[5-ethoxy-1-(4-phenoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18449973
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(3,4-dimethylphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 142993192
3-[1-[4-(4-methoxyphenyl)phenyl]sulfonyl-5-propan-2-yloxyindol-3-yl]propanoic acid
CID 58837970
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
CID 18450023
3-[1-[dihydroxy-(4-methylphenyl)-λ4-sulfanyl]-5-methoxyindol-3-yl]propanoic acid
CID 58843122
3-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
CID 58837812
methyl 3-[1-(4-chlorophenyl)sulfonyl-5-methoxyindol-3-yl]propanoate
CID 18450017
3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
3-[1-(5-chlorothiophen-2-yl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58837662

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The IUPAC name of 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid (CID 71213005) is 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid is CCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)ccc32)cc1.
What is the InChIKey of 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
The InChIKey is ABIMGUFOLPCBPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6S/c1-3-27-15-5-8-17(9-6-15)28(24,25)21-13-14(4-11-20(22)23)18-12-16(26-2)7-10-19(18)21/h5-10,12-13H,3-4,11H2,1-2H3,(H,22,23).
What are the key properties of 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid?
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid has a molecular weight of 403.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid is sourced from PubChem (CID 71213005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).