2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide

C32H26N4O7 — CID 43819512

About 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide

2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide (PubChem CID 43819512) has the molecular formula C32H26N4O7 and a molecular weight of 578.58 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide
• PubChem CID: 43819512
• Molecular Formula: C32H26N4O7
• Molecular Weight: 578.58 g/mol
• Exact Mass: 578.18
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
• InChI: InChI=1S/C32H26N4O7/c1-41-23-11-9-22(10-12-23)34-31(39)29(21-8-13-26-27(15-21)43-19-42-26)36(17-20-5-4-14-33-16-20)28(37)18-35-25-7-3-2-6-24(25)30(38)32(35)40/h2-16,29H,17-19H2,1H3,(H,34,39)
• InChIKey: KGBYSUIJNSWZMP-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 127.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.58
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide (CID 43819512) is 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)C(c2ccc3c(c2)OCO3)N(Cc2cccnc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.

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

The InChIKey is KGBYSUIJNSWZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26N4O7/c1-41-23-11-9-22(10-12-23)34-31(39)29(21-8-13-26-27(15-21)43-19-42-26)36(17-20-5-4-14-33-16-20)28(37)18-35-25-7-3-2-6-24(25)30(38)32(35)40/h2-16,29H,17-19H2,1H3,(H,34,39).

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

2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 578.58 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-(pyridin-3-ylmethyl)amino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43819512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).