(E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

C24H16F4N2O4S — CID 44564807

IUPAC(E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)cc3F)cccc21
InChIInChI=1S/C24H16F4N2O4S/c1-30-13-14(5-10-23(31)29-35(32,33)16-7-8-17(26)18(27)12-16)24-20(30)3-2-4-22(24)34-21-9-6-15(25)11-19(21)28/h2-13H,1H3,(H,29,31)/b10-5+
InChIKeyPEUBYBGARVCCPI-BJMVGYQFSA-N
MW504.46 g/mol
LogP5.05
Rot. Bonds6

About (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide

(E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 44564807) has the molecular formula C24H16F4N2O4S and a molecular weight of 504.46 g/mol. Its IUPAC name is (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
PubChem CID44564807
Molecular FormulaC24H16F4N2O4S
Molecular Weight504.46 g/mol
Exact Mass504.08
IUPAC Name(E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
SMILESCn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)cc3F)cccc21
InChIInChI=1S/C24H16F4N2O4S/c1-30-13-14(5-10-23(31)29-35(32,33)16-7-8-17(26)18(27)12-16)24-20(30)3-2-4-22(24)34-21-9-6-15(25)11-19(21)28/h2-13H,1H3,(H,29,31)/b10-5+
InChIKeyPEUBYBGARVCCPI-BJMVGYQFSA-N
XLogP5.05
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 44564807) is (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is Cn1cc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c2c(Oc3ccc(F)cc3F)cccc21.
What is the InChIKey of (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
The InChIKey is PEUBYBGARVCCPI-BJMVGYQFSA-N. The full InChI is InChI=1S/C24H16F4N2O4S/c1-30-13-14(5-10-23(31)29-35(32,33)16-7-8-17(26)18(27)12-16)24-20(30)3-2-4-22(24)34-21-9-6-15(25)11-19(21)28/h2-13H,1H3,(H,29,31)/b10-5+.
What are the key properties of (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide?
(E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 504.46 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2,4-difluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44564807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).