(E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C24H15F5N2O4S — CID 46885538

IUPAC(E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H15F5N2O4S/c25-16-6-4-13(8-17(16)26)12-31-23(33)9-15-3-1-2-14(24(15)31)5-7-22(32)30-36(34,35)21-11-19(28)18(27)10-20(21)29/h1-8,10-11H,9,12H2,(H,30,32)/b7-5+
InChIKeyIHOOCOVZADJSQA-FNORWQNLSA-N
MW522.45 g/mol
LogP3.99
Rot. Bonds6

About (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885538) has the molecular formula C24H15F5N2O4S and a molecular weight of 522.45 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
PubChem CID46885538
Molecular FormulaC24H15F5N2O4S
Molecular Weight522.45 g/mol
Exact Mass522.07
IUPAC Name(E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
SMILESO=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C24H15F5N2O4S/c25-16-6-4-13(8-17(16)26)12-31-23(33)9-15-3-1-2-14(24(15)31)5-7-22(32)30-36(34,35)21-11-19(28)18(27)10-20(21)29/h1-8,10-11H,9,12H2,(H,30,32)/b7-5+
InChIKeyIHOOCOVZADJSQA-FNORWQNLSA-N
XLogP3.99
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.45
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The IUPAC name of (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46885538) is (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
The InChIKey is IHOOCOVZADJSQA-FNORWQNLSA-N. The full InChI is InChI=1S/C24H15F5N2O4S/c25-16-6-4-13(8-17(16)26)12-31-23(33)9-15-3-1-2-14(24(15)31)5-7-22(32)30-36(34,35)21-11-19(28)18(27)10-20(21)29/h1-8,10-11H,9,12H2,(H,30,32)/b7-5+.
What are the key properties of (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?
(E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 522.45 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-[(3,4-difluorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).