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

C37H34N4O8 — CID 43820112

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

2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (PubChem CID 43820112) has the molecular formula C37H34N4O8 and a molecular weight of 662.70 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• PubChem CID: 43820112
• Molecular Formula: C37H34N4O8
• Molecular Weight: 662.70 g/mol
• Exact Mass: 662.24
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide
• SMILES: COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C37H34N4O8/c1-46-28-13-6-24(7-14-28)21-41(33(42)22-40-30-5-3-2-4-29(30)35(43)37(40)45)34(25-8-15-31-32(20-25)49-23-48-31)36(44)38-26-9-11-27(12-10-26)39-16-18-47-19-17-39/h2-15,20,34H,16-19,21-23H2,1H3,(H,38,44)
• InChIKey: JKNWUVPZAOBDRU-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 126.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide (CID 43820112) is 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide.

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

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is COc1ccc(CN(C(=O)CN2C(=O)C(=O)c3ccccc32)C(C(=O)Nc2ccc(N3CCOCC3)cc2)c2ccc3c(c2)OCO3)cc1.

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

The InChIKey is JKNWUVPZAOBDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O8/c1-46-28-13-6-24(7-14-28)21-41(33(42)22-40-30-5-3-2-4-29(30)35(43)37(40)45)34(25-8-15-31-32(20-25)49-23-48-31)36(44)38-26-9-11-27(12-10-26)39-16-18-47-19-17-39/h2-15,20,34H,16-19,21-23H2,1H3,(H,38,44).

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

2-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide has a molecular weight of 662.70 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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]-[(4-methoxyphenyl)methyl]amino]-N-(4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 43820112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).