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

C33H27N3O7 — CID 43819912

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

N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide (PubChem CID 43819912) has the molecular formula C33H27N3O7 and a molecular weight of 577.59 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide
• PubChem CID: 43819912
• Molecular Formula: C33H27N3O7
• Molecular Weight: 577.59 g/mol
• Exact Mass: 577.18
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)c1
• InChI: InChI=1S/C33H27N3O7/c1-41-24-11-7-10-22(16-24)30(32(39)34-23-14-15-27-28(17-23)43-20-42-27)36(18-21-8-3-2-4-9-21)29(37)19-35-26-13-6-5-12-25(26)31(38)33(35)40/h2-17,30H,18-20H2,1H3,(H,34,39)
• InChIKey: AWFPGGQEQMZGLE-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.59
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-2-(3-methoxyphenyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide (CID 43819912) is N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide is COc1cccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2)C(=O)CN2C(=O)C(=O)c3ccccc32)c1.

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

The InChIKey is AWFPGGQEQMZGLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N3O7/c1-41-24-11-7-10-22(16-24)30(32(39)34-23-14-15-27-28(17-23)43-20-42-27)36(18-21-8-3-2-4-9-21)29(37)19-35-26-13-6-5-12-25(26)31(38)33(35)40/h2-17,30H,18-20H2,1H3,(H,34,39).

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

N-(1,3-benzodioxol-5-yl)-2-[benzyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(3-methoxyphenyl)acetamide has a molecular weight of 577.59 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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]-2-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 43819912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).