3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid

C19H16F3NO8S2 — CID 89376158

IUPAC3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO8S2/c1-30-14-5-8-17-16(10-14)12(2-9-18(24)25)11-23(17)32(26,27)15-6-3-13(4-7-15)31-33(28,29)19(20,21)22/h3-8,10-11H,2,9H2,1H3,(H,24,25)
InChIKeyWNHAIZSFHIMJDL-UHFFFAOYSA-N
MW507.46 g/mol
LogP3.13
Rot. Bonds8

About 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 89376158) has the molecular formula C19H16F3NO8S2 and a molecular weight of 507.46 g/mol. Its IUPAC name is 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID89376158
Molecular FormulaC19H16F3NO8S2
Molecular Weight507.46 g/mol
Exact Mass507.03
IUPAC Name3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESCOc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C19H16F3NO8S2/c1-30-14-5-8-17-16(10-14)12(2-9-18(24)25)11-23(17)32(26,27)15-6-3-13(4-7-15)31-33(28,29)19(20,21)22/h3-8,10-11H,2,9H2,1H3,(H,24,25)
InChIKeyWNHAIZSFHIMJDL-UHFFFAOYSA-N
XLogP3.13
TPSA128.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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-[5,6-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
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-(benzenesulfonyl)-5-ethoxyindol-3-yl]propanoic acid
CID 18449977
3-[1-(4-methoxyphenyl)sulfonyl-5-thiophen-3-ylindol-3-yl]propanoic acid
CID 58838255
2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethanol
CID 21258558
methyl 3-[1-[4-(iodomethyl)phenyl]sulfonyl-5-methoxyindol-3-yl]propanoate
CID 89345094
3-[1-(4-acetylphenyl)sulfonyl-5-ethoxyindol-3-yl]propanoic acid
CID 58838223

Frequently Asked Questions

What is the IUPAC name of 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid (CID 89376158) is 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid is COc1ccc2c(c1)c(CCC(=O)O)cn2S(=O)(=O)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is WNHAIZSFHIMJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO8S2/c1-30-14-5-8-17-16(10-14)12(2-9-18(24)25)11-23(17)32(26,27)15-6-3-13(4-7-15)31-33(28,29)19(20,21)22/h3-8,10-11H,2,9H2,1H3,(H,24,25).
What are the key properties of 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 507.46 g/mol, XLogP of 3.13, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methoxy-1-[4-(trifluoromethylsulfonyloxy)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 89376158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).