[3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate

C55H47F2N5O12 — CID 123405554

About [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate

[3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate (PubChem CID 123405554) has the molecular formula C55H47F2N5O12 and a molecular weight of 1008.00 g/mol. Its IUPAC name is [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate.

Molecular Properties

• Compound Name: [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate
• PubChem CID: 123405554
• Molecular Formula: C55H47F2N5O12
• Molecular Weight: 1008.00 g/mol
• Exact Mass: 1007.32
• IUPAC Name: [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cc(OC(=O)C(O)c3c[nH]c4c(OC(C)C)cc5c(C(=O)NC)c(-c6ccc(F)cc6)oc5c34)cc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12
• InChI: InChI=1S/C55H47F2N5O12/c1-24(2)71-37-21-34-41(52(67)59-7)47(26-11-15-30(57)16-12-26)74-49(34)39-36(23-61-43(37)39)45(64)54(69)72-31-18-27(17-28(19-31)50(65)62-55(3,4)5)32-20-33-40(51(66)58-6)46(25-9-13-29(56)14-10-25)73-48(33)38-35(22-60-42(32)38)44(63)53(68)70-8/h9-24,45,60-61,64H,1-8H3,(H,58,66)(H,59,67)(H,62,65)
• InChIKey: IZFZRLGGYWZEMU-UHFFFAOYSA-N
• XLogP: 9.45
• TPSA: 244.29 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1008.00
LogP ≤ 5	9.45
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate?

The IUPAC name of [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate (CID 123405554) is [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate.

What is the SMILES notation for [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate?

The canonical SMILES for [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cc(OC(=O)C(O)c3c[nH]c4c(OC(C)C)cc5c(C(=O)NC)c(-c6ccc(F)cc6)oc5c34)cc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)OC)c12.

What is the InChIKey of [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate?

The InChIKey is IZFZRLGGYWZEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47F2N5O12/c1-24(2)71-37-21-34-41(52(67)59-7)47(26-11-15-30(57)16-12-26)74-49(34)39-36(23-61-43(37)39)45(64)54(69)72-31-18-27(17-28(19-31)50(65)62-55(3,4)5)32-20-33-40(51(66)58-6)46(25-9-13-29(56)14-10-25)73-48(33)38-35(22-60-42(32)38)44(63)53(68)70-8/h9-24,45,60-61,64H,1-8H3,(H,58,66)(H,59,67)(H,62,65).

What are the key properties of [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate?

[3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate has a molecular weight of 1008.00 g/mol, XLogP of 9.45, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(tert-butylcarbamoyl)-5-[2-(4-fluorophenyl)-8-(2-methoxy-2-oxoacetyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-5-yl]phenyl] 2-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-5-propan-2-yloxy-6H-furo[2,3-e]indol-8-yl]-2-hydroxyacetate is sourced from PubChem (CID 123405554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).