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

C33H28FN3O6 — CID 43819486

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

2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide (PubChem CID 43819486) has the molecular formula C33H28FN3O6 and a molecular weight of 581.60 g/mol. Its IUPAC name is 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
• PubChem CID: 43819486
• Molecular Formula: C33H28FN3O6
• Molecular Weight: 581.60 g/mol
• Exact Mass: 581.20
• IUPAC Name: 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(OC)cc2)c2cccc(F)c2)cc1
• InChI: InChI=1S/C33H28FN3O6/c1-42-25-14-10-21(11-15-25)19-37(29(38)20-36-28-9-4-3-8-27(28)31(39)33(36)41)30(22-6-5-7-23(34)18-22)32(40)35-24-12-16-26(43-2)17-13-24/h3-18,30H,19-20H2,1-2H3,(H,35,40)
• InChIKey: RFLJMOSMVJPMLM-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-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide (CID 43819486) is 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide is COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(OC)cc2)c2cccc(F)c2)cc1.

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

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

2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)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-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-2-(3-fluorophenyl)-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43819486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).