N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide

C33H26FN3O6 — CID 4095738

About N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide (PubChem CID 4095738) has the molecular formula C33H26FN3O6 and a molecular weight of 579.58 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
• PubChem CID: 4095738
• Molecular Formula: C33H26FN3O6
• Molecular Weight: 579.58 g/mol
• Exact Mass: 579.18
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide
• SMILES: Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1
• InChI: InChI=1S/C33H26FN3O6/c1-20-6-2-3-7-22(20)17-37(29(38)18-36-26-9-5-4-8-25(26)31(39)33(36)41)30(21-10-12-23(34)13-11-21)32(40)35-24-14-15-27-28(16-24)43-19-42-27/h2-16,30H,17-19H2,1H3,(H,35,40)
• InChIKey: LGLJSZFHMZSHSU-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.58
LogP ≤ 5	4.80
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 N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide (CID 4095738) is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide is Cc1ccccc1CN(C(=O)CN1C(=O)C(=O)c2ccccc21)C(C(=O)Nc1ccc2c(c1)OCO2)c1ccc(F)cc1.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide?

The InChIKey is LGLJSZFHMZSHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26FN3O6/c1-20-6-2-3-7-22(20)17-37(29(38)18-36-26-9-5-4-8-25(26)31(39)33(36)41)30(21-10-12-23(34)13-11-21)32(40)35-24-14-15-27-28(16-24)43-19-42-27/h2-16,30H,17-19H2,1H3,(H,35,40).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide?

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide has a molecular weight of 579.58 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-methylphenyl)methyl]amino]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 4095738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).