2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide

C33H28FN3O6 — CID 43819709

About 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide

2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide (PubChem CID 43819709) has the molecular formula C33H28FN3O6 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide
• PubChem CID: 43819709
• Molecular Formula: C33H28FN3O6
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.20
• IUPAC Name: 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1
• InChI: InChI=1S/C33H28FN3O6/c1-42-24-16-17-26(28(18-24)43-2)35-32(40)30(22-12-14-23(34)15-13-22)37(19-21-8-4-3-5-9-21)29(38)20-36-27-11-7-6-10-25(27)31(39)33(36)41/h3-18,30H,19-20H2,1-2H3,(H,35,40)
• InChIKey: DZKOTDJYJWJOSK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.60
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide (CID 43819709) is 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(F)cc2)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)c(OC)c1.

What is the InChIKey of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide?

The InChIKey is DZKOTDJYJWJOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O6/c1-42-24-16-17-26(28(18-24)43-2)35-32(40)30(22-12-14-23(34)15-13-22)37(19-21-8-4-3-5-9-21)29(38)20-36-27-11-7-6-10-25(27)31(39)33(36)41/h3-18,30H,19-20H2,1-2H3,(H,35,40).

What are the key properties of 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide?

2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide has a molecular weight of 581.60 g/mol, XLogP of 4.78, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(2,4-dimethoxyphenyl)-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 43819709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).