3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C50H66B3BrN4O14S2 — CID 163842628

About 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 163842628) has the molecular formula C50H66B3BrN4O14S2 and a molecular weight of 1123.57 g/mol. Its IUPAC name is 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 163842628
• Molecular Formula: C50H66B3BrN4O14S2
• Molecular Weight: 1123.57 g/mol
• Exact Mass: 1122.35
• IUPAC Name: 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc([N+](=O)[O-])c32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccc([N+](=O)[O-])c32)cc1
• InChI: InChI=1S/C21H23BN2O6S.C15H11BrN2O4S.C12H24B2O4.2CH4/c1-14-9-11-15(12-10-14)31(27,28)23-13-17(22-29-20(2,3)21(4,5)30-22)16-7-6-8-18(19(16)23)24(25)26;1-10-5-7-11(8-6-10)23(21,22)17-9-13(16)12-3-2-4-14(15(12)17)18(19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h6-13H,1-5H3;2-9H,1H3;1-8H3;2*1H4
• InChIKey: ONIIKMWZCFWWQJ-UHFFFAOYSA-N
• XLogP: 10.77
• TPSA: 219.80 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.57
LogP ≤ 5	10.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 163842628) is 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C.C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc(S(=O)(=O)n2cc(B3OC(C)(C)C(C)(C)O3)c3cccc([N+](=O)[O-])c32)cc1.Cc1ccc(S(=O)(=O)n2cc(Br)c3cccc([N+](=O)[O-])c32)cc1.

What is the InChIKey of 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is ONIIKMWZCFWWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BN2O6S.C15H11BrN2O4S.C12H24B2O4.2CH4/c1-14-9-11-15(12-10-14)31(27,28)23-13-17(22-29-20(2,3)21(4,5)30-22)16-7-6-8-18(19(16)23)24(25)26;1-10-5-7-11(8-6-10)23(21,22)17-9-13(16)12-3-2-4-14(15(12)17)18(19)20;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;;/h6-13H,1-5H3;2-9H,1H3;1-8H3;2*1H4.

What are the key properties of 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1123.57 g/mol, XLogP of 10.77, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(4-methylphenyl)sulfonyl-7-nitroindole;methane;1-(4-methylphenyl)sulfonyl-7-nitro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 163842628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).