benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate

C24H27BFNO4 — CID 171110489

About benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate

benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 171110489) has the molecular formula C24H27BFNO4 and a molecular weight of 423.29 g/mol. Its IUPAC name is benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
• PubChem CID: 171110489
• Molecular Formula: C24H27BFNO4
• Molecular Weight: 423.29 g/mol
• Exact Mass: 423.20
• IUPAC Name: benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
• SMILES: CC1(C)OB(C(F)=CC2Cc3ccccc3N2C(=O)OCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C24H27BFNO4/c1-23(2)24(3,4)31-25(30-23)21(26)15-19-14-18-12-8-9-13-20(18)27(19)22(28)29-16-17-10-6-5-7-11-17/h5-13,15,19H,14,16H2,1-4H3
• InChIKey: OGGSNGLILGEDSA-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 48.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.29
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?

The IUPAC name of benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate (CID 171110489) is benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate.

What is the SMILES notation for benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?

The canonical SMILES for benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate is CC1(C)OB(C(F)=CC2Cc3ccccc3N2C(=O)OCc2ccccc2)OC1(C)C.

What is the InChIKey of benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?

The InChIKey is OGGSNGLILGEDSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BFNO4/c1-23(2)24(3,4)31-25(30-23)21(26)15-19-14-18-12-8-9-13-20(18)27(19)22(28)29-16-17-10-6-5-7-11-17/h5-13,15,19H,14,16H2,1-4H3.

What are the key properties of benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate?

benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 423.29 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 171110489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).