5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide

C59H45F9N6O7 — CID 123503448

About 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide (PubChem CID 123503448) has the molecular formula C59H45F9N6O7 and a molecular weight of 1121.03 g/mol. Its IUPAC name is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
• PubChem CID: 123503448
• Molecular Formula: C59H45F9N6O7
• Molecular Weight: 1121.03 g/mol
• Exact Mass: 1120.32
• IUPAC Name: 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1ccc(OCc3cc4c([nH]3)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc3c(C(=O)NC)c(-c5ccc(F)cc5)oc34)c(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c1)c1[nH]ccc12
• InChI: InChI=1S/C59H45F9N6O7/c1-56(2,3)74-52(75)32-8-6-7-30(21-32)38-25-41-45(55(78)70-5)49(29-11-16-34(61)17-12-29)81-51(41)42-23-35(73-47(38)42)26-79-43-18-13-31(22-39(43)53(76)72-27-57(62,63)58(64,65)59(66,67)68)37-24-40-44(54(77)69-4)48(28-9-14-33(60)15-10-28)80-50(40)36-19-20-71-46(36)37/h6-25,71,73H,26-27H2,1-5H3,(H,69,77)(H,70,78)(H,72,76)(H,74,75)
• InChIKey: CDTLWTAVRYSUPK-UHFFFAOYSA-N
• XLogP: 13.48
• TPSA: 183.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.03
LogP ≤ 5	13.48
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

The IUPAC name of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide (CID 123503448) is 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide.

What is the SMILES notation for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

The canonical SMILES for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1ccc(OCc3cc4c([nH]3)c(-c3cccc(C(=O)NC(C)(C)C)c3)cc3c(C(=O)NC)c(-c5ccc(F)cc5)oc34)c(C(=O)NCC(F)(F)C(F)(F)C(F)(F)F)c1)c1[nH]ccc12.

What is the InChIKey of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

The InChIKey is CDTLWTAVRYSUPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H45F9N6O7/c1-56(2,3)74-52(75)32-8-6-7-30(21-32)38-25-41-45(55(78)70-5)49(29-11-16-34(61)17-12-29)81-51(41)42-23-35(73-47(38)42)26-79-43-18-13-31(22-39(43)53(76)72-27-57(62,63)58(64,65)59(66,67)68)37-24-40-44(54(77)69-4)48(28-9-14-33(60)15-10-28)80-50(40)36-19-20-71-46(36)37/h6-25,71,73H,26-27H2,1-5H3,(H,69,77)(H,70,78)(H,72,76)(H,74,75).

What are the key properties of 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide?

5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide has a molecular weight of 1121.03 g/mol, XLogP of 13.48, 14 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-7-[[4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]-2-(2,2,3,3,4,4,4-heptafluorobutylcarbamoyl)phenoxy]methyl]-N-methyl-6H-furo[2,3-e]indole-3-carboxamide is sourced from PubChem (CID 123503448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).