3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid

C20H21NO7S — CID 18450023

IUPAC3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C20H21NO7S/c1-26-14-5-7-15(8-6-14)29(24,25)21-12-13(4-9-20(22)23)16-10-18(27-2)19(28-3)11-17(16)21/h5-8,10-12H,4,9H2,1-3H3,(H,22,23)
InChIKeyAIFDYNNBGPAUCB-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.92
Rot. Bonds8

About 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid

3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid (PubChem CID 18450023) has the molecular formula C20H21NO7S and a molecular weight of 419.46 g/mol. Its IUPAC name is 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
PubChem CID18450023
Molecular FormulaC20H21NO7S
Molecular Weight419.46 g/mol
Exact Mass419.10
IUPAC Name3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)c(OC)cc32)cc1
InChIInChI=1S/C20H21NO7S/c1-26-14-5-7-15(8-6-14)29(24,25)21-12-13(4-9-20(22)23)16-10-18(27-2)19(28-3)11-17(16)21/h5-8,10-12H,4,9H2,1-3H3,(H,22,23)
InChIKeyAIFDYNNBGPAUCB-UHFFFAOYSA-N
XLogP2.92
TPSA104.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5,6-dimethoxy-1-[4-(4-methoxyphenoxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 58838099
3-[1-(4-ethoxyphenyl)sulfonyl-5-methoxyindol-3-yl]propanoic acid
CID 71213005
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-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
CID 89376158
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255
3-[5-methoxy-1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]propanoic acid
CID 58843081
3-[1-[4-(4-methoxyphenoxy)phenyl]sulfonyl-5-pyridin-3-ylindol-3-yl]propanoic acid
CID 58837731
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-[1-(4-acetylphenyl)sulfonyl-6-ethoxyindol-3-yl]propanoic acid
CID 58837812

Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid (CID 18450023) is 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid is COc1ccc(S(=O)(=O)n2cc(CCC(=O)O)c3cc(OC)c(OC)cc32)cc1.
What is the InChIKey of 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
The InChIKey is AIFDYNNBGPAUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO7S/c1-26-14-5-7-15(8-6-14)29(24,25)21-12-13(4-9-20(22)23)16-10-18(27-2)19(28-3)11-17(16)21/h5-8,10-12H,4,9H2,1-3H3,(H,22,23).
What are the key properties of 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid?
3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid has a molecular weight of 419.46 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dimethoxy-1-(4-methoxyphenyl)sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 18450023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).