N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide

C30H26FN3O6 — CID 2717434

About N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide

N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide (PubChem CID 2717434) has the molecular formula C30H26FN3O6 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide
• PubChem CID: 2717434
• Molecular Formula: C30H26FN3O6
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.18
• IUPAC Name: N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide
• SMILES: O=C1C(=O)N(CC(=O)N(Cc2ccccc2F)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCC2)c2ccccc21
• InChI: InChI=1S/C30H26FN3O6/c31-22-9-3-1-7-19(22)16-34(26(35)17-33-23-10-4-2-8-21(23)27(36)28(33)37)30(13-5-6-14-30)29(38)32-20-11-12-24-25(15-20)40-18-39-24/h1-4,7-12,15H,5-6,13-14,16-18H2,(H,32,38)
• InChIKey: IXRGTPIHLZGXHB-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide?

The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide (CID 2717434) is N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide is O=C1C(=O)N(CC(=O)N(Cc2ccccc2F)C2(C(=O)Nc3ccc4c(c3)OCO4)CCCC2)c2ccccc21.

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

The InChIKey is IXRGTPIHLZGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN3O6/c31-22-9-3-1-7-19(22)16-34(26(35)17-33-23-10-4-2-8-21(23)27(36)28(33)37)30(13-5-6-14-30)29(38)32-20-11-12-24-25(15-20)40-18-39-24/h1-4,7-12,15H,5-6,13-14,16-18H2,(H,32,38).

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

N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-yl)-1-[[2-(2,3-dioxoindol-1-yl)acetyl]-[(2-fluorophenyl)methyl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 2717434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).