[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate

C25H17F3N2O5 — CID 156816241

About [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate (PubChem CID 156816241) has the molecular formula C25H17F3N2O5 and a molecular weight of 482.41 g/mol. Its IUPAC name is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate
• PubChem CID: 156816241
• Molecular Formula: C25H17F3N2O5
• Molecular Weight: 482.41 g/mol
• Exact Mass: 482.11
• IUPAC Name: [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate
• SMILES: O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
• InChI: InChI=1S/C25H17F3N2O5/c26-15-3-1-13(2-4-15)23-22(20-11-16(27)12-21(28)24(20)29-23)14-9-19(10-14)35-25(31)34-18-7-5-17(6-8-18)30(32)33/h1-8,11-12,14,19,29H,9-10H2
• InChIKey: PGGQWNWYTYKSED-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 94.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.41
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate?

The IUPAC name of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate (CID 156816241) is [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate.

What is the SMILES notation for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate?

The canonical SMILES for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate is O=C(Oc1ccc([N+](=O)[O-])cc1)OC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1.

What is the InChIKey of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate?

The InChIKey is PGGQWNWYTYKSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F3N2O5/c26-15-3-1-13(2-4-15)23-22(20-11-16(27)12-21(28)24(20)29-23)14-9-19(10-14)35-25(31)34-18-7-5-17(6-8-18)30(32)33/h1-8,11-12,14,19,29H,9-10H2.

What are the key properties of [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate?

[3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate has a molecular weight of 482.41 g/mol, XLogP of 6.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]cyclobutyl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 156816241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).