4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid

C26H19FN2O4S — CID 123631625

IUPAC4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid
SMILESCS(=O)(=O)c1ccc2c(C=C(C#N)c3ccc(C(=O)O)cc3)cn(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H19FN2O4S/c1-34(32,33)23-10-11-24-21(12-20(14-28)18-4-6-19(7-5-18)26(30)31)16-29(25(24)13-23)15-17-2-8-22(27)9-3-17/h2-13,16H,15H2,1H3,(H,30,31)
InChIKeyHNXALHXEXBWCQE-UHFFFAOYSA-N
MW474.51 g/mol
LogP4.99
Rot. Bonds6

About 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid

4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid (PubChem CID 123631625) has the molecular formula C26H19FN2O4S and a molecular weight of 474.51 g/mol. Its IUPAC name is 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid
PubChem CID123631625
Molecular FormulaC26H19FN2O4S
Molecular Weight474.51 g/mol
Exact Mass474.10
IUPAC Name4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid
SMILESCS(=O)(=O)c1ccc2c(C=C(C#N)c3ccc(C(=O)O)cc3)cn(Cc3ccc(F)cc3)c2c1
InChIInChI=1S/C26H19FN2O4S/c1-34(32,33)23-10-11-24-21(12-20(14-28)18-4-6-19(7-5-18)26(30)31)16-29(25(24)13-23)15-17-2-8-22(27)9-3-17/h2-13,16H,15H2,1H3,(H,30,31)
InChIKeyHNXALHXEXBWCQE-UHFFFAOYSA-N
XLogP4.99
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid?
The IUPAC name of 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid (CID 123631625) is 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid.
What is the SMILES notation for 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid?
The canonical SMILES for 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid is CS(=O)(=O)c1ccc2c(C=C(C#N)c3ccc(C(=O)O)cc3)cn(Cc3ccc(F)cc3)c2c1.
What is the InChIKey of 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid?
The InChIKey is HNXALHXEXBWCQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O4S/c1-34(32,33)23-10-11-24-21(12-20(14-28)18-4-6-19(7-5-18)26(30)31)16-29(25(24)13-23)15-17-2-8-22(27)9-3-17/h2-13,16H,15H2,1H3,(H,30,31).
What are the key properties of 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid?
4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid has a molecular weight of 474.51 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-cyano-2-[1-[(4-fluorophenyl)methyl]-6-methylsulfonylindol-3-yl]ethenyl]benzoic acid is sourced from PubChem (CID 123631625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).