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

C28H26ClN3O5 — CID 4128731

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

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide (PubChem CID 4128731) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide
• PubChem CID: 4128731
• Molecular Formula: C28H26ClN3O5
• Molecular Weight: 519.99 g/mol
• Exact Mass: 519.16
• IUPAC Name: 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide
• SMILES: CCC(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C28H26ClN3O5/c1-3-23(27(35)30-20-12-14-21(37-2)15-13-20)31(16-18-8-10-19(29)11-9-18)25(33)17-32-24-7-5-4-6-22(24)26(34)28(32)36/h4-15,23H,3,16-17H2,1-2H3,(H,30,35)
• InChIKey: LUEIDATUJYUWCV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.99
LogP ≤ 5	4.32
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-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide?

The IUPAC name of 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide (CID 4128731) is 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide.

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

The canonical SMILES for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide is CCC(C(=O)Nc1ccc(OC)cc1)N(Cc1ccc(Cl)cc1)C(=O)CN1C(=O)C(=O)c2ccccc21.

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

The InChIKey is LUEIDATUJYUWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c1-3-23(27(35)30-20-12-14-21(37-2)15-13-20)31(16-18-8-10-19(29)11-9-18)25(33)17-32-24-7-5-4-6-22(24)26(34)28(32)36/h4-15,23H,3,16-17H2,1-2H3,(H,30,35).

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

2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide has a molecular weight of 519.99 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 4128731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).