3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid

C18H14F3NO6S — CID 71212899

IUPAC3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2C(F)(F)F)c2cc(O)c(O)cc12
InChIInChI=1S/C18H14F3NO6S/c19-18(20,21)12-3-1-2-4-16(12)29(27,28)22-9-10(5-6-17(25)26)11-7-14(23)15(24)8-13(11)22/h1-4,7-9,23-24H,5-6H2,(H,25,26)
InChIKeyHGXXLAKZXFSBBJ-UHFFFAOYSA-N
MW429.37 g/mol
LogP3.33
Rot. Bonds5

About 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid

3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid (PubChem CID 71212899) has the molecular formula C18H14F3NO6S and a molecular weight of 429.37 g/mol. Its IUPAC name is 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
PubChem CID71212899
Molecular FormulaC18H14F3NO6S
Molecular Weight429.37 g/mol
Exact Mass429.05
IUPAC Name3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(S(=O)(=O)c2ccccc2C(F)(F)F)c2cc(O)c(O)cc12
InChIInChI=1S/C18H14F3NO6S/c19-18(20,21)12-3-1-2-4-16(12)29(27,28)22-9-10(5-6-17(25)26)11-7-14(23)15(24)8-13(11)22/h1-4,7-9,23-24H,5-6H2,(H,25,26)
InChIKeyHGXXLAKZXFSBBJ-UHFFFAOYSA-N
XLogP3.33
TPSA116.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.37
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The IUPAC name of 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid (CID 71212899) is 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The canonical SMILES for 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid is O=C(O)CCc1cn(S(=O)(=O)c2ccccc2C(F)(F)F)c2cc(O)c(O)cc12.
What is the InChIKey of 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
The InChIKey is HGXXLAKZXFSBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO6S/c19-18(20,21)12-3-1-2-4-16(12)29(27,28)22-9-10(5-6-17(25)26)11-7-14(23)15(24)8-13(11)22/h1-4,7-9,23-24H,5-6H2,(H,25,26).
What are the key properties of 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid?
3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid has a molecular weight of 429.37 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5,6-dihydroxy-1-[2-(trifluoromethyl)phenyl]sulfonylindol-3-yl]propanoic acid is sourced from PubChem (CID 71212899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).