5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole

C31H47B2FN2O5 — CID 145199939

About 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole

5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole (PubChem CID 145199939) has the molecular formula C31H47B2FN2O5 and a molecular weight of 568.35 g/mol. Its IUPAC name is 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole.

Molecular Properties

• Compound Name: 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole
• PubChem CID: 145199939
• Molecular Formula: C31H47B2FN2O5
• Molecular Weight: 568.35 g/mol
• Exact Mass: 568.37
• IUPAC Name: 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole
• SMILES: CCCC(OCC)n1nc(F)c2cc(/C(B3OC(C)(C)C(C)(C)O3)=C(/B3OC(C)(C)C(C)(C)O3)C3CCC3)ccc21
• InChI: InChI=1S/C31H47B2FN2O5/c1-11-14-24(37-12-2)36-23-18-17-21(19-22(23)27(34)35-36)26(33-40-30(7,8)31(9,10)41-33)25(20-15-13-16-20)32-38-28(3,4)29(5,6)39-32/h17-20,24H,11-16H2,1-10H3/b26-25-
• InChIKey: JOWFHUBURUWSJS-QPLCGJKRSA-N
• XLogP: 7.33
• TPSA: 63.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.35
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole?

The IUPAC name of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole (CID 145199939) is 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole.

What is the SMILES notation for 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole?

The canonical SMILES for 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole is CCCC(OCC)n1nc(F)c2cc(/C(B3OC(C)(C)C(C)(C)O3)=C(/B3OC(C)(C)C(C)(C)O3)C3CCC3)ccc21.

What is the InChIKey of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole?

The InChIKey is JOWFHUBURUWSJS-QPLCGJKRSA-N. The full InChI is InChI=1S/C31H47B2FN2O5/c1-11-14-24(37-12-2)36-23-18-17-21(19-22(23)27(34)35-36)26(33-40-30(7,8)31(9,10)41-33)25(20-15-13-16-20)32-38-28(3,4)29(5,6)39-32/h17-20,24H,11-16H2,1-10H3/b26-25-.

What are the key properties of 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole?

5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole has a molecular weight of 568.35 g/mol, XLogP of 7.33, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(Z)-2-cyclobutyl-1,2-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-(1-ethoxybutyl)-3-fluoroindazole is sourced from PubChem (CID 145199939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).