2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide

C33H28FN3O5 — CID 43819547

About 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide

2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide (PubChem CID 43819547) has the molecular formula C33H28FN3O5 and a molecular weight of 565.60 g/mol. Its IUPAC name is 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide
• PubChem CID: 43819547
• Molecular Formula: C33H28FN3O5
• Molecular Weight: 565.60 g/mol
• Exact Mass: 565.20
• IUPAC Name: 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2ccc(C)cc2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
• InChI: InChI=1S/C33H28FN3O5/c1-21-7-11-23(12-8-21)30(32(40)35-25-15-17-26(42-2)18-16-25)37(19-22-9-13-24(34)14-10-22)29(38)20-36-28-6-4-3-5-27(28)31(39)33(36)41/h3-18,30H,19-20H2,1-2H3,(H,35,40)
• InChIKey: BNOCOLAVNISPHZ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.60
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide?

The IUPAC name of 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide (CID 43819547) is 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc(C)cc2)N(Cc2ccc(F)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.

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

The InChIKey is BNOCOLAVNISPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN3O5/c1-21-7-11-23(12-8-21)30(32(40)35-25-15-17-26(42-2)18-16-25)37(19-22-9-13-24(34)14-10-22)29(38)20-36-28-6-4-3-5-27(28)31(39)33(36)41/h3-18,30H,19-20H2,1-2H3,(H,35,40).

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

2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide has a molecular weight of 565.60 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(4-methoxyphenyl)-2-(4-methylphenyl)acetamide is sourced from PubChem (CID 43819547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).