7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole

C20H24BBrFNO2 — CID 171110074

About 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole

7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole (PubChem CID 171110074) has the molecular formula C20H24BBrFNO2 and a molecular weight of 420.13 g/mol. Its IUPAC name is 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole.

Molecular Properties

• Compound Name: 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole
• PubChem CID: 171110074
• Molecular Formula: C20H24BBrFNO2
• Molecular Weight: 420.13 g/mol
• Exact Mass: 419.11
• IUPAC Name: 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole
• SMILES: Cn1cc(C2(C=C(F)B3OC(C)(C)C(C)(C)O3)CC2)c2cccc(Br)c21
• InChI: InChI=1S/C20H24BBrFNO2/c1-18(2)19(3,4)26-21(25-18)16(23)11-20(9-10-20)14-12-24(5)17-13(14)7-6-8-15(17)22/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: UAPFDMVAZCTEJY-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.13
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?

The IUPAC name of 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole (CID 171110074) is 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole.

What is the SMILES notation for 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?

The canonical SMILES for 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole is Cn1cc(C2(C=C(F)B3OC(C)(C)C(C)(C)O3)CC2)c2cccc(Br)c21.

What is the InChIKey of 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?

The InChIKey is UAPFDMVAZCTEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BBrFNO2/c1-18(2)19(3,4)26-21(25-18)16(23)11-20(9-10-20)14-12-24(5)17-13(14)7-6-8-15(17)22/h6-8,11-12H,9-10H2,1-5H3.

What are the key properties of 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole?

7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole has a molecular weight of 420.13 g/mol, XLogP of 5.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1-methylindole is sourced from PubChem (CID 171110074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).