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

C23H20Cl4N2O4S2 — CID 44571244

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 44571244) has the molecular formula C23H20Cl4N2O4S2 and a molecular weight of 594.37 g/mol. Its IUPAC name is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
• PubChem CID: 44571244
• Molecular Formula: C23H20Cl4N2O4S2
• Molecular Weight: 594.37 g/mol
• Exact Mass: 591.96
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
• SMILES: CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
• InChI: InChI=1S/C23H20Cl4N2O4S2/c1-23-8-2-3-13(5-7-18(30)28-35(32,33)20-10-17(26)22(27)34-20)21(23)29(19(31)11-23)12-14-4-6-15(24)9-16(14)25/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,28,30)/b7-5+
• InChIKey: HYDYYUBDCAAUOQ-FNORWQNLSA-N
• XLogP: 6.60
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.37
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide?

The IUPAC name of (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 44571244) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide.

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

The canonical SMILES for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2.

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

The InChIKey is HYDYYUBDCAAUOQ-FNORWQNLSA-N. The full InChI is InChI=1S/C23H20Cl4N2O4S2/c1-23-8-2-3-13(5-7-18(30)28-35(32,33)20-10-17(26)22(27)34-20)21(23)29(19(31)11-23)12-14-4-6-15(24)9-16(14)25/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,28,30)/b7-5+.

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide has a molecular weight of 594.37 g/mol, XLogP of 6.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide is sourced from PubChem (CID 44571244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).