3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole

C27H38BNO2 — CID 163733041

About 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole

3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole (PubChem CID 163733041) has the molecular formula C27H38BNO2 and a molecular weight of 419.42 g/mol. Its IUPAC name is 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole.

Molecular Properties

• Compound Name: 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole
• PubChem CID: 163733041
• Molecular Formula: C27H38BNO2
• Molecular Weight: 419.42 g/mol
• Exact Mass: 419.30
• IUPAC Name: 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole
• SMILES: CCCCCCC1(C)CN(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21
• InChI: InChI=1S/C27H38BNO2/c1-7-8-9-13-18-27(6)20-29(22-14-11-10-12-15-22)24-17-16-21(19-23(24)27)28-30-25(2,3)26(4,5)31-28/h10-12,14-17,19H,7-9,13,18,20H2,1-6H3
• InChIKey: LBGAYHGLRQTGPT-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.42
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole?

The IUPAC name of 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole (CID 163733041) is 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole.

What is the SMILES notation for 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole?

The canonical SMILES for 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole is CCCCCCC1(C)CN(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc21.

What is the InChIKey of 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole?

The InChIKey is LBGAYHGLRQTGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38BNO2/c1-7-8-9-13-18-27(6)20-29(22-14-11-10-12-15-22)24-17-16-21(19-23(24)27)28-30-25(2,3)26(4,5)31-28/h10-12,14-17,19H,7-9,13,18,20H2,1-6H3.

What are the key properties of 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole?

3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole has a molecular weight of 419.42 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hexyl-3-methyl-1-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indole is sourced from PubChem (CID 163733041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).