2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione

C₂₅H₁₇ClF₂N₂O₂ — CID 44758645

About 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione

2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione (PubChem CID 44758645) has the molecular formula C₂₅H₁₇ClF₂N₂O₂ and a molecular weight of 450.87 g/mol. Its IUPAC name is 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione
• PubChem CID: 44758645
• Molecular Formula: C₂₅H₁₇ClF₂N₂O₂
• Molecular Weight: 450.87 g/mol
• Exact Mass: 450.09
• IUPAC Name: 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione
• SMILES: O=C1c2c(F)ccc(F)c2C(=O)N1CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12
• InChI: InChI=1S/C25H17ClF2N2O2/c26-17-7-5-15(6-8-17)13-29-14-16(18-3-1-2-4-21(18)29)11-12-30-24(31)22-19(27)9-10-20(28)23(22)25(30)32/h1-10,14H,11-13H2
• InChIKey: OKQDPTXVAJWVDR-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 42.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.87
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?

The IUPAC name of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione (CID 44758645) is 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione.

What is the SMILES notation for 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?

The canonical SMILES for 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione is O=C1c2c(F)ccc(F)c2C(=O)N1CCc1cn(Cc2ccc(Cl)cc2)c2ccccc12.

What is the InChIKey of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?

The InChIKey is OKQDPTXVAJWVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N2O2/c26-17-7-5-15(6-8-17)13-29-14-16(18-3-1-2-4-21(18)29)11-12-30-24(31)22-19(27)9-10-20(28)23(22)25(30)32/h1-10,14H,11-13H2.

What are the key properties of 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione?

2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione has a molecular weight of 450.87 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[(4-chlorophenyl)methyl]indol-3-yl]ethyl]-4,7-difluoroisoindole-1,3-dione is sourced from PubChem (CID 44758645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 44758645 — identifiers, structure, computed properties (public domain)

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