2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid

C31H26FN3O6 — CID 118384361

About 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid

2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid (PubChem CID 118384361) has the molecular formula C31H26FN3O6 and a molecular weight of 555.56 g/mol. Its IUPAC name is 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid
• PubChem CID: 118384361
• Molecular Formula: C31H26FN3O6
• Molecular Weight: 555.56 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)O)c12
• InChI: InChI=1S/C31H26FN3O6/c1-31(2,3)35-28(37)17-7-5-6-16(12-17)19-13-20-23(29(38)33-4)26(15-8-10-18(32)11-9-15)41-27(20)22-21(14-34-24(19)22)25(36)30(39)40/h5-14,34H,1-4H3,(H,33,38)(H,35,37)(H,39,40)
• InChIKey: HEAYUAMFXQAHKO-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 141.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid (CID 118384361) is 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid.

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

The canonical SMILES for 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid is CNC(=O)c1c(-c2ccc(F)cc2)oc2c1cc(-c1cccc(C(=O)NC(C)(C)C)c1)c1[nH]cc(C(=O)C(=O)O)c12.

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

The InChIKey is HEAYUAMFXQAHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26FN3O6/c1-31(2,3)35-28(37)17-7-5-6-16(12-17)19-13-20-23(29(38)33-4)26(15-8-10-18(32)11-9-15)41-27(20)22-21(14-34-24(19)22)25(36)30(39)40/h5-14,34H,1-4H3,(H,33,38)(H,35,37)(H,39,40).

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

2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid has a molecular weight of 555.56 g/mol, XLogP of 5.54, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-6H-furo[2,3-e]indol-8-yl]-2-oxoacetic acid is sourced from PubChem (CID 118384361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).