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

C23H21Cl3N2O4S2 — CID 44571292

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

(E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (PubChem CID 44571292) has the molecular formula C23H21Cl3N2O4S2 and a molecular weight of 559.92 g/mol. Its IUPAC name is (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
• PubChem CID: 44571292
• Molecular Formula: C23H21Cl3N2O4S2
• Molecular Weight: 559.92 g/mol
• Exact Mass: 558.00
• IUPAC Name: (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
• SMILES: CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)s3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2
• InChI: InChI=1S/C23H21Cl3N2O4S2/c1-23-10-2-3-14(5-8-19(29)27-34(31,32)21-9-7-18(26)33-21)22(23)28(20(30)12-23)13-15-4-6-16(24)11-17(15)25/h4-9,11H,2-3,10,12-13H2,1H3,(H,27,29)/b8-5+
• InChIKey: OILGFHIZRHJLIW-VMPITWQZSA-N
• XLogP: 5.95
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.92
LogP ≤ 5	5.95
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)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide?

The IUPAC name of (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (CID 44571292) is (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3ccc(Cl)s3)=C1N(Cc1ccc(Cl)cc1Cl)C(=O)C2.

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

The InChIKey is OILGFHIZRHJLIW-VMPITWQZSA-N. The full InChI is InChI=1S/C23H21Cl3N2O4S2/c1-23-10-2-3-14(5-8-19(29)27-34(31,32)21-9-7-18(26)33-21)22(23)28(20(30)12-23)13-15-4-6-16(24)11-17(15)25/h4-9,11H,2-3,10,12-13H2,1H3,(H,27,29)/b8-5+.

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

(E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide has a molecular weight of 559.92 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(5-chlorothiophen-2-yl)sulfonyl-3-[1-[(2,4-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44571292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).