(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid

C18H14FNO4S — CID 10808394

IUPAC(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H14FNO4S/c1-12-2-6-15(7-3-12)25(23,24)20-11-13(4-9-18(21)22)16-10-14(19)5-8-17(16)20/h2-11H,1H3,(H,21,22)/b9-4+
InChIKeyCPVXIGYTSHSBLN-RUDMXATFSA-N
MW359.38 g/mol
LogP3.42
Rot. Bonds4

About (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid

(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid (PubChem CID 10808394) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
PubChem CID10808394
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Name(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid
SMILESCc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)O)c3cc(F)ccc32)cc1
InChIInChI=1S/C18H14FNO4S/c1-12-2-6-15(7-3-12)25(23,24)20-11-13(4-9-18(21)22)16-10-14(19)5-8-17(16)20/h2-11H,1H3,(H,21,22)/b9-4+
InChIKeyCPVXIGYTSHSBLN-RUDMXATFSA-N
XLogP3.42
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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CID 127025296

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid (CID 10808394) is (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid is Cc1ccc(S(=O)(=O)n2cc(/C=C/C(=O)O)c3cc(F)ccc32)cc1.
What is the InChIKey of (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
The InChIKey is CPVXIGYTSHSBLN-RUDMXATFSA-N. The full InChI is InChI=1S/C18H14FNO4S/c1-12-2-6-15(7-3-12)25(23,24)20-11-13(4-9-18(21)22)16-10-14(19)5-8-17(16)20/h2-11H,1H3,(H,21,22)/b9-4+.
What are the key properties of (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid?
(E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-fluoro-1-(4-methylphenyl)sulfonylindol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 10808394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).