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

C25H22Cl2F2N2O4S — CID 44570829

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

(E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (PubChem CID 44570829) has the molecular formula C25H22Cl2F2N2O4S and a molecular weight of 555.43 g/mol. Its IUPAC name is (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
• PubChem CID: 44570829
• Molecular Formula: C25H22Cl2F2N2O4S
• Molecular Weight: 555.43 g/mol
• Exact Mass: 554.06
• IUPAC Name: (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide
• SMILES: CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2
• InChI: InChI=1S/C25H22Cl2F2N2O4S/c1-25-8-2-3-16(5-7-22(32)30-36(34,35)19-11-17(26)10-18(27)12-19)24(25)31(23(33)13-25)14-15-4-6-20(28)21(29)9-15/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,32)/b7-5+
• InChIKey: AIEHEPFQGINRGI-FNORWQNLSA-N
• XLogP: 5.51
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.43
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide (CID 44570829) is (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide.

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

The canonical SMILES for (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is CC12CCCC(/C=C/C(=O)NS(=O)(=O)c3cc(Cl)cc(Cl)c3)=C1N(Cc1ccc(F)c(F)c1)C(=O)C2.

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

The InChIKey is AIEHEPFQGINRGI-FNORWQNLSA-N. The full InChI is InChI=1S/C25H22Cl2F2N2O4S/c1-25-8-2-3-16(5-7-22(32)30-36(34,35)19-11-17(26)10-18(27)12-19)24(25)31(23(33)13-25)14-15-4-6-20(28)21(29)9-15/h4-7,9-12H,2-3,8,13-14H2,1H3,(H,30,32)/b7-5+.

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

(E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide has a molecular weight of 555.43 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3,5-dichlorophenyl)sulfonyl-3-[1-[(3,4-difluorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]prop-2-enamide is sourced from PubChem (CID 44570829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).