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

C24H16Cl2F2N2O4S — CID 46885385

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (PubChem CID 46885385) has the molecular formula C24H16Cl2F2N2O4S and a molecular weight of 537.37 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 46885385
• Molecular Formula: C24H16Cl2F2N2O4S
• Molecular Weight: 537.37 g/mol
• Exact Mass: 536.02
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
• SMILES: O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C24H16Cl2F2N2O4S/c25-17-6-4-16(19(26)11-17)13-30-23(32)10-15-3-1-2-14(24(15)30)5-9-22(31)29-35(33,34)18-7-8-20(27)21(28)12-18/h1-9,11-12H,10,13H2,(H,29,31)/b9-5+
• InChIKey: OKVJTMZLLRXEJY-WEVVVXLNSA-N
• XLogP: 4.88
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.37
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-(3,4-difluorophenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide (CID 46885385) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide.

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

The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide is O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1.

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

The InChIKey is OKVJTMZLLRXEJY-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H16Cl2F2N2O4S/c25-17-6-4-16(19(26)11-17)13-30-23(32)10-15-3-1-2-14(24(15)30)5-9-22(31)29-35(33,34)18-7-8-20(27)21(28)12-18/h1-9,11-12H,10,13H2,(H,29,31)/b9-5+.

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-2-oxo-3H-indol-7-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide has a molecular weight of 537.37 g/mol, XLogP of 4.88, 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-(3,4-difluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 46885385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).