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

C23H22Cl2N2O4S2 — CID 44571318

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

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide (PubChem CID 44571318) has the molecular formula C23H22Cl2N2O4S2 and a molecular weight of 525.48 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-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-2-enamide
• PubChem CID: 44571318
• Molecular Formula: C23H22Cl2N2O4S2
• Molecular Weight: 525.48 g/mol
• Exact Mass: 524.04
• IUPAC Name: (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
• SMILES: CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cccs3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
• InChI: InChI=1S/C23H22Cl2N2O4S2/c1-23-10-2-4-15(7-9-19(28)26-33(30,31)21-5-3-11-32-21)22(23)27(20(29)13-23)14-16-6-8-17(24)12-18(16)25/h3,5-9,11-12H,2,4,10,13-14H2,1H3,(H,26,28)/b9-7+
• InChIKey: ATUKHMAXHQIDBP-VQHVLOKHSA-N
• XLogP: 5.29
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.48
LogP ≤ 5	5.29
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-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-2-enamide (CID 44571318) is (E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-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-thiophen-2-ylsulfonylprop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cccs3)=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-thiophen-2-ylsulfonylprop-2-enamide?

The InChIKey is ATUKHMAXHQIDBP-VQHVLOKHSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S2/c1-23-10-2-4-15(7-9-19(28)26-33(30,31)21-5-3-11-32-21)22(23)27(20(29)13-23)14-16-6-8-17(24)12-18(16)25/h3,5-9,11-12H,2,4,10,13-14H2,1H3,(H,26,28)/b9-7+.

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-thiophen-2-ylsulfonylprop-2-enamide?

(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide has a molecular weight of 525.48 g/mol, XLogP of 5.29, 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-thiophen-2-ylsulfonylprop-2-enamide is sourced from PubChem (CID 44571318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).