3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

C24H26NO6S+ — CID 122547032

IUPAC3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc(O)c(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)c1
InChIInChI=1S/C24H25NO6S/c1-4-23(27)31-18-11-12-21(26)17(16-18)10-13-22-24(2,3)19-8-5-6-9-20(19)25(22)14-7-15-32(28,29)30/h4-6,8-13,16H,1,7,14-15H2,2-3H3,(H,28,29,30)/p+1
InChIKeyYZRIQFYYEYHGGB-UHFFFAOYSA-O
MW456.54 g/mol
LogP3.85
Rot. Bonds8

About 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid

3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 122547032) has the molecular formula C24H26NO6S+ and a molecular weight of 456.54 g/mol. Its IUPAC name is 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID122547032
Molecular FormulaC24H26NO6S+
Molecular Weight456.54 g/mol
Exact Mass456.15
IUPAC Name3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid
SMILESC=CC(=O)Oc1ccc(O)c(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)c1
InChIInChI=1S/C24H25NO6S/c1-4-23(27)31-18-11-12-21(26)17(16-18)10-13-22-24(2,3)19-8-5-6-9-20(19)25(22)14-7-15-32(28,29)30/h4-6,8-13,16H,1,7,14-15H2,2-3H3,(H,28,29,30)/p+1
InChIKeyYZRIQFYYEYHGGB-UHFFFAOYSA-O
XLogP3.85
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid (CID 122547032) is 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is C=CC(=O)Oc1ccc(O)c(/C=C/C2=[N+](CCCS(=O)(=O)O)c3ccccc3C2(C)C)c1.
What is the InChIKey of 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is YZRIQFYYEYHGGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H25NO6S/c1-4-23(27)31-18-11-12-21(26)17(16-18)10-13-22-24(2,3)19-8-5-6-9-20(19)25(22)14-7-15-32(28,29)30/h4-6,8-13,16H,1,7,14-15H2,2-3H3,(H,28,29,30)/p+1.
What are the key properties of 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid?
3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 456.54 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-2-(2-hydroxy-5-prop-2-enoyloxyphenyl)ethenyl]-3,3-dimethylindol-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 122547032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).