4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C52H60B3BrN6O8 — CID 158190232

About 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158190232) has the molecular formula C52H60B3BrN6O8 and a molecular weight of 1009.43 g/mol. Its IUPAC name is 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;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: 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158190232
• Molecular Formula: C52H60B3BrN6O8
• Molecular Weight: 1009.43 g/mol
• Exact Mass: 1008.39
• IUPAC Name: 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccc(C(N)=O)cc3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(-c3ccc(C(N)=O)cc3)c2cc1C
• InChI: InChI=1S/C23H24BN3O3.C17H12BrN3O.C12H24B2O4/c1-14-11-20-17(12-19(14)26-6)18(24-29-22(2,3)23(4,5)30-24)13-27(20)16-9-7-15(8-10-16)21(25)28;1-10-7-16-13(8-15(10)20-2)14(18)9-21(16)12-5-3-11(4-6-12)17(19)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-13H,1-5H3,(H2,25,28);3-9H,1H3,(H2,19,22);1-8H3
• InChIKey: FZQVXSKQOVIXMR-UHFFFAOYSA-N
• XLogP: 10.49
• TPSA: 160.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1009.43
LogP ≤ 5	10.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;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 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158190232) is 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;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 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;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 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(-c3ccc(C(N)=O)cc3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(-c3ccc(C(N)=O)cc3)c2cc1C.

What is the InChIKey of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FZQVXSKQOVIXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BN3O3.C17H12BrN3O.C12H24B2O4/c1-14-11-20-17(12-19(14)26-6)18(24-29-22(2,3)23(4,5)30-24)13-27(20)16-9-7-15(8-10-16)21(25)28;1-10-7-16-13(8-15(10)20-2)14(18)9-21(16)12-5-3-11(4-6-12)17(19)22;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-13H,1-5H3,(H2,25,28);3-9H,1H3,(H2,19,22);1-8H3.

What are the key properties of 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;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 1009.43 g/mol, XLogP of 10.49, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromo-5-isocyano-6-methylindol-1-yl)benzamide;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]benzamide;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 158190232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).