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

C23H21Cl3N2O4S2 — CID 44571245

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

(E)-3-[1-[(3-chlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (PubChem CID 44571245) has the molecular formula C23H21Cl3N2O4S2 and a molecular weight of 559.92 g/mol. Its IUPAC name is (E)-3-[1-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide
• PubChem CID: 44571245
• Molecular Formula: C23H21Cl3N2O4S2
• Molecular Weight: 559.92 g/mol
• Exact Mass: 558.00
• IUPAC Name: (E)-3-[1-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)C2
• InChI: InChI=1S/C23H21Cl3N2O4S2/c1-23-9-3-5-15(7-8-18(29)27-34(31,32)20-11-17(25)22(26)33-20)21(23)28(19(30)12-23)13-14-4-2-6-16(24)10-14/h2,4,6-8,10-11H,3,5,9,12-13H2,1H3,(H,27,29)/b8-7+
• InChIKey: RIKJKWKHUFEWSI-BQYQJAHWSA-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)-3-[1-[(3-chlorophenyl)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-[(3-chlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(4,5-dichlorothiophen-2-yl)sulfonylprop-2-enamide (CID 44571245) is (E)-3-[1-[(3-chlorophenyl)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-[(3-chlorophenyl)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-[(3-chlorophenyl)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(Cc1cccc(Cl)c1)C(=O)C2.

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

The InChIKey is RIKJKWKHUFEWSI-BQYQJAHWSA-N. The full InChI is InChI=1S/C23H21Cl3N2O4S2/c1-23-9-3-5-15(7-8-18(29)27-34(31,32)20-11-17(25)22(26)33-20)21(23)28(19(30)12-23)13-14-4-2-6-16(24)10-14/h2,4,6-8,10-11H,3,5,9,12-13H2,1H3,(H,27,29)/b8-7+.

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

(E)-3-[1-[(3-chlorophenyl)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 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)-3-[1-[(3-chlorophenyl)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 44571245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).