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

C25H17F5N2O4S — CID 44570950

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

(E)-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 44570950) has the molecular formula C25H17F5N2O4S and a molecular weight of 536.48 g/mol. Its IUPAC name is (E)-3-[1-[(3,4-difluorophenyl)methyl]-3-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]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 44570950
• Molecular Formula: C25H17F5N2O4S
• Molecular Weight: 536.48 g/mol
• Exact Mass: 536.08
• IUPAC Name: (E)-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• SMILES: CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21
• InChI: InChI=1S/C25H17F5N2O4S/c1-13-16-4-2-3-15(24(16)32(25(13)34)12-14-5-7-17(26)18(27)9-14)6-8-23(33)31-37(35,36)22-11-20(29)19(28)10-21(22)30/h2-11,13H,12H2,1H3,(H,31,33)/b8-6+
• InChIKey: NERHBFOFPYUZIX-SOFGYWHQSA-N
• XLogP: 4.55
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.48
LogP ≤ 5	4.55
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-[(3,4-difluorophenyl)methyl]-3-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]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 44570950) is (E)-3-[1-[(3,4-difluorophenyl)methyl]-3-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]-3-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]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is CC1C(=O)N(Cc2ccc(F)c(F)c2)c2c(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)cccc21.

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

The InChIKey is NERHBFOFPYUZIX-SOFGYWHQSA-N. The full InChI is InChI=1S/C25H17F5N2O4S/c1-13-16-4-2-3-15(24(16)32(25(13)34)12-14-5-7-17(26)18(27)9-14)6-8-23(33)31-37(35,36)22-11-20(29)19(28)10-21(22)30/h2-11,13H,12H2,1H3,(H,31,33)/b8-6+.

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

(E)-3-[1-[(3,4-difluorophenyl)methyl]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 536.48 g/mol, XLogP of 4.55, 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]-3-methyl-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44570950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).