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

C33H26ClN3O7 — CID 43819982

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

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide (PubChem CID 43819982) has the molecular formula C33H26ClN3O7 and a molecular weight of 612.04 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide
• PubChem CID: 43819982
• Molecular Formula: C33H26ClN3O7
• Molecular Weight: 612.04 g/mol
• Exact Mass: 611.15
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide
• SMILES: COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccc(Cl)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1
• InChI: InChI=1S/C33H26ClN3O7/c1-42-24-13-8-21(9-14-24)30(32(40)35-23-12-15-27-28(16-23)44-19-43-27)37(17-20-6-10-22(34)11-7-20)29(38)18-36-26-5-3-2-4-25(26)31(39)33(36)41/h2-16,30H,17-19H2,1H3,(H,35,40)
• InChIKey: FODQNWSVMXRHBF-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.04
LogP ≤ 5	5.02
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-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide (CID 43819982) is N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide is COc1ccc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccc(Cl)cc2)C(=O)CN2C(=O)C(=O)c3ccccc32)cc1.

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

The InChIKey is FODQNWSVMXRHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClN3O7/c1-42-24-13-8-21(9-14-24)30(32(40)35-23-12-15-27-28(16-23)44-19-43-27)37(17-20-6-10-22(34)11-7-20)29(38)18-36-26-5-3-2-4-25(26)31(39)33(36)41/h2-16,30H,17-19H2,1H3,(H,35,40).

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

N-(1,3-benzodioxol-5-yl)-2-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide has a molecular weight of 612.04 g/mol, XLogP of 5.02, 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-[(4-chlorophenyl)methyl-[2-(2,3-dioxoindol-1-yl)acetyl]amino]-2-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 43819982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).