(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

C25H21Cl2F3N2O4S — CID 44570668

About (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (PubChem CID 44570668) has the molecular formula C25H21Cl2F3N2O4S and a molecular weight of 573.42 g/mol. Its IUPAC name is (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• PubChem CID: 44570668
• Molecular Formula: C25H21Cl2F3N2O4S
• Molecular Weight: 573.42 g/mol
• Exact Mass: 572.06
• IUPAC Name: (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
• SMILES: CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2
• InChI: InChI=1S/C25H21Cl2F3N2O4S/c1-25-9-3-5-14(24(25)32(22(34)12-25)13-15-4-2-6-16(26)23(15)27)7-8-21(33)31-37(35,36)20-11-18(29)17(28)10-19(20)30/h2,4,6-8,10-11H,3,5,9,12-13H2,1H3,(H,31,33)/b8-7+
• InChIKey: HBOYIHIXTSNOBN-BQYQJAHWSA-N
• XLogP: 5.65
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.42
LogP ≤ 5	5.65
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-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide (CID 44570668) is (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide.

What is the SMILES notation for (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The canonical SMILES for (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(F)c(F)cc3F)=C1N(Cc1cccc(Cl)c1Cl)C(=O)C2.

What is the InChIKey of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

The InChIKey is HBOYIHIXTSNOBN-BQYQJAHWSA-N. The full InChI is InChI=1S/C25H21Cl2F3N2O4S/c1-25-9-3-5-14(24(25)32(22(34)12-25)13-15-4-2-6-16(26)23(15)27)7-8-21(33)31-37(35,36)20-11-18(29)17(28)10-19(20)30/h2,4,6-8,10-11H,3,5,9,12-13H2,1H3,(H,31,33)/b8-7+.

What are the key properties of (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide?

(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide has a molecular weight of 573.42 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide is sourced from PubChem (CID 44570668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).