N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide

C28H25N3O6 — CID 43819905

About N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide

N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide (PubChem CID 43819905) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide
• PubChem CID: 43819905
• Molecular Formula: C28H25N3O6
• Molecular Weight: 499.52 g/mol
• Exact Mass: 499.17
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide
• SMILES: CCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21
• InChI: InChI=1S/C28H25N3O6/c1-2-21(27(34)29-19-12-13-23-24(14-19)37-17-36-23)30(15-18-8-4-3-5-9-18)25(32)16-31-22-11-7-6-10-20(22)26(33)28(31)35/h3-14,21H,2,15-17H2,1H3,(H,29,34)
• InChIKey: SXJVREWIYOFQTJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.52
LogP ≤ 5	3.39
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-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide (CID 43819905) is N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide?

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide is CCC(C(=O)Nc1ccc2c(c1)OCO2)N(Cc1ccccc1)C(=O)CN1C(=O)C(=O)c2ccccc21.

What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide?

The InChIKey is SXJVREWIYOFQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-2-21(27(34)29-19-12-13-23-24(14-19)37-17-36-23)30(15-18-8-4-3-5-9-18)25(32)16-31-22-11-7-6-10-20(22)26(33)28(31)35/h3-14,21H,2,15-17H2,1H3,(H,29,34).

What are the key properties of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide?

N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide has a molecular weight of 499.52 g/mol, XLogP of 3.39, 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-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]butanamide is sourced from PubChem (CID 43819905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).