6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C17H23BFNO3 — CID 152536820

About 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 152536820) has the molecular formula C17H23BFNO3 and a molecular weight of 319.19 g/mol. Its IUPAC name is 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 152536820
• Molecular Formula: C17H23BFNO3
• Molecular Weight: 319.19 g/mol
• Exact Mass: 319.18
• IUPAC Name: 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: COCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21
• InChI: InChI=1S/C17H23BFNO3/c1-16(2)17(3,4)23-18(22-16)14-10-12(19)11-15-13(14)6-7-20(15)8-9-21-5/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: YKSCTXZAXYCEGL-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 32.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.19
LogP ≤ 5	2.73
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 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 152536820) is 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is COCCn1ccc2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc21.

What is the InChIKey of 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is YKSCTXZAXYCEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BFNO3/c1-16(2)17(3,4)23-18(22-16)14-10-12(19)11-15-13(14)6-7-20(15)8-9-21-5/h6-7,10-11H,8-9H2,1-5H3.

What are the key properties of 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 319.19 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-1-(2-methoxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 152536820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).