ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate

C48H34F2N4O12 — CID 142528898

About ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate

ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate (PubChem CID 142528898) has the molecular formula C48H34F2N4O12 and a molecular weight of 896.81 g/mol. Its IUPAC name is ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate
• PubChem CID: 142528898
• Molecular Formula: C48H34F2N4O12
• Molecular Weight: 896.81 g/mol
• Exact Mass: 896.21
• IUPAC Name: ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate
• SMILES: CCOC(=O)C(=O)c1cn(C(CNC(=O)Cc2coc3ccc(F)cc23)CC2Oc3cc4c(C5=C(c6coc7ccc(F)cc67)C(=O)NC5=O)cn(C)c4cc3O2)c2cc3c(cc12)OCO3
• InChI: InChI=1S/C48H34F2N4O12/c1-3-60-48(59)45(56)31-18-54(34-15-38-37(12-28(31)34)63-21-64-38)25(16-51-41(55)8-22-19-61-35-6-4-23(49)9-26(22)35)11-42-65-39-13-27-30(17-53(2)33(27)14-40(39)66-42)43-44(47(58)52-46(43)57)32-20-62-36-7-5-24(50)10-29(32)36/h4-7,9-10,12-15,17-20,25,42H,3,8,11,16,21H2,1-2H3,(H,51,55)(H,52,57,58)
• InChIKey: OKDFXJDVIIBQRW-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 191.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	896.81
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate?

The IUPAC name of ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate (CID 142528898) is ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate.

What is the SMILES notation for ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate?

The canonical SMILES for ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cn(C(CNC(=O)Cc2coc3ccc(F)cc23)CC2Oc3cc4c(C5=C(c6coc7ccc(F)cc67)C(=O)NC5=O)cn(C)c4cc3O2)c2cc3c(cc12)OCO3.

What is the InChIKey of ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate?

The InChIKey is OKDFXJDVIIBQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34F2N4O12/c1-3-60-48(59)45(56)31-18-54(34-15-38-37(12-28(31)34)63-21-64-38)25(16-51-41(55)8-22-19-61-35-6-4-23(49)9-26(22)35)11-42-65-39-13-27-30(17-53(2)33(27)14-40(39)66-42)43-44(47(58)52-46(43)57)32-20-62-36-7-5-24(50)10-29(32)36/h4-7,9-10,12-15,17-20,25,42H,3,8,11,16,21H2,1-2H3,(H,51,55)(H,52,57,58).

What are the key properties of ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate?

ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate has a molecular weight of 896.81 g/mol, XLogP of 7.03, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[1-[[2-(5-fluoro-1-benzofuran-3-yl)acetyl]amino]-3-[7-[4-(5-fluoro-1-benzofuran-3-yl)-2,5-dioxopyrrol-3-yl]-5-methyl-[1,3]dioxolo[4,5-f]indol-2-yl]propan-2-yl]-[1,3]dioxolo[4,5-f]indol-7-yl]-2-oxoacetate is sourced from PubChem (CID 142528898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).