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

C35H30FN3O9 — CID 43819957

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (PubChem CID 43819957) has the molecular formula C35H30FN3O9 and a molecular weight of 655.64 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• PubChem CID: 43819957
• Molecular Formula: C35H30FN3O9
• Molecular Weight: 655.64 g/mol
• Exact Mass: 655.20
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide
• SMILES: COc1cc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC
• InChI: InChI=1S/C35H30FN3O9/c1-44-28-14-21(15-29(45-2)33(28)46-3)31(34(42)37-22-12-13-26-27(16-22)48-19-47-26)39(17-20-8-4-6-10-24(20)36)30(40)18-38-25-11-7-5-9-23(25)32(41)35(38)43/h4-16,31H,17-19H2,1-3H3,(H,37,42)
• InChIKey: OTKGGEAHVWXKBB-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 132.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.64
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide (CID 43819957) is N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is COc1cc(C(C(=O)Nc2ccc3c(c2)OCO3)N(Cc2ccccc2F)C(=O)CN2C(=O)C(=O)c3ccccc32)cc(OC)c1OC.

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

The InChIKey is OTKGGEAHVWXKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30FN3O9/c1-44-28-14-21(15-29(45-2)33(28)46-3)31(34(42)37-22-12-13-26-27(16-22)48-19-47-26)39(17-20-8-4-6-10-24(20)36)30(40)18-38-25-11-7-5-9-23(25)32(41)35(38)43/h4-16,31H,17-19H2,1-3H3,(H,37,42).

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

N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide has a molecular weight of 655.64 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-2-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]-2-(3,4,5-trimethoxyphenyl)acetamide is sourced from PubChem (CID 43819957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).