1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C48H60BBrF2N6O2 — CID 157068301

About 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157068301) has the molecular formula C48H60BBrF2N6O2 and a molecular weight of 881.76 g/mol. Its IUPAC name is 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 157068301
• Molecular Formula: C48H60BBrF2N6O2
• Molecular Weight: 881.76 g/mol
• Exact Mass: 880.40
• IUPAC Name: 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC1(C)OB(c2ccncc2F)OC1(C)C.CN1CCN(CCC2=CCc3c(Br)cccc32)CC1.CN1CCN(CCC2=CCc3c2cccc3-c2ccncc2F)CC1
• InChI: InChI=1S/C21H24FN3.C16H21BrN2.C11H15BFNO2/c1-24-11-13-25(14-12-24)10-8-16-5-6-19-17(16)3-2-4-18(19)20-7-9-23-15-21(20)22;1-18-9-11-19(12-10-18)8-7-13-5-6-15-14(13)3-2-4-16(15)17;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h2-5,7,9,15H,6,8,10-14H2,1H3;2-5H,6-12H2,1H3;5-7H,1-4H3
• InChIKey: ACDCRRFNXPZASH-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 57.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	881.76
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157068301) is 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC1(C)OB(c2ccncc2F)OC1(C)C.CN1CCN(CCC2=CCc3c(Br)cccc32)CC1.CN1CCN(CCC2=CCc3c2cccc3-c2ccncc2F)CC1.

What is the InChIKey of 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is ACDCRRFNXPZASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3.C16H21BrN2.C11H15BFNO2/c1-24-11-13-25(14-12-24)10-8-16-5-6-19-17(16)3-2-4-18(19)20-7-9-23-15-21(20)22;1-18-9-11-19(12-10-18)8-7-13-5-6-15-14(13)3-2-4-16(15)17;1-10(2)11(3,4)16-12(15-10)8-5-6-14-7-9(8)13/h2-5,7,9,15H,6,8,10-14H2,1H3;2-5H,6-12H2,1H3;5-7H,1-4H3.

What are the key properties of 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 881.76 g/mol, XLogP of 8.01, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-bromo-3H-inden-1-yl)ethyl]-4-methylpiperazine;1-[2-[4-(3-fluoro-4-pyridinyl)-3H-inden-1-yl]ethyl]-4-methylpiperazine;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157068301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).