5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C42H40BrN3O9S — CID 140899188

About 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 140899188) has the molecular formula C42H40BrN3O9S and a molecular weight of 842.76 g/mol. Its IUPAC name is 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 140899188
• Molecular Formula: C42H40BrN3O9S
• Molecular Weight: 842.76 g/mol
• Exact Mass: 841.17
• IUPAC Name: 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3ccc(NCCCOCCCOCCCOc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(O)ccc56)cc4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C42H40BrN3O9S/c43-27-6-4-26(5-7-27)39-38(33-15-9-29(47)25-36(33)56-39)55-31-12-10-30(11-13-31)54-23-3-22-53-21-2-20-52-19-1-18-44-28-8-14-32-34(24-28)42(51)46(41(32)50)35-16-17-37(48)45-40(35)49/h4-15,24-25,35,44,47H,1-3,16-23H2,(H,45,48,49)
• InChIKey: LVVCWNJTRTUFTG-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 152.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.76
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 140899188) is 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3ccc(NCCCOCCCOCCCOc4ccc(Oc5c(-c6ccc(Br)cc6)sc6cc(O)ccc56)cc4)cc3C2=O)C(=O)N1.

What is the InChIKey of 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is LVVCWNJTRTUFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40BrN3O9S/c43-27-6-4-26(5-7-27)39-38(33-15-9-29(47)25-36(33)56-39)55-31-12-10-30(11-13-31)54-23-3-22-53-21-2-20-52-19-1-18-44-28-8-14-32-34(24-28)42(51)46(41(32)50)35-16-17-37(48)45-40(35)49/h4-15,24-25,35,44,47H,1-3,16-23H2,(H,45,48,49).

What are the key properties of 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 842.76 g/mol, XLogP of 7.92, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[3-[4-[[2-(4-bromophenyl)-6-hydroxy-1-benzothiophen-3-yl]oxy]phenoxy]propoxy]propoxy]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 140899188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).