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

C24H15Cl2F3N2O4S — CID 46885384

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885384) has the molecular formula C24H15Cl2F3N2O4S and a molecular weight of 555.36 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 46885384
• Molecular Formula: C24H15Cl2F3N2O4S
• Molecular Weight: 555.36 g/mol
• Exact Mass: 554.01
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
• InChI: InChI=1S/C24H15Cl2F3N2O4S/c25-16-6-4-15(17(26)9-16)12-31-23(33)8-14-3-1-2-13(24(14)31)5-7-22(32)30-36(34,35)21-11-19(28)18(27)10-20(21)29/h1-7,9-11H,8,12H2,(H,30,32)/b7-5+
• InChIKey: NEQLRKUPYULERI-FNORWQNLSA-N
• XLogP: 5.02
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.36
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 46885384) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F.

What is the InChIKey of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The InChIKey is NEQLRKUPYULERI-FNORWQNLSA-N. The full InChI is InChI=1S/C24H15Cl2F3N2O4S/c25-16-6-4-15(17(26)9-16)12-31-23(33)8-14-3-1-2-13(24(14)31)5-7-22(32)30-36(34,35)21-11-19(28)18(27)10-20(21)29/h1-7,9-11H,8,12H2,(H,30,32)/b7-5+.

What are the key properties of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 555.36 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).