1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

C40H38BBrN4O6S2 — CID 159878554

About 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole

1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (PubChem CID 159878554) has the molecular formula C40H38BBrN4O6S2 and a molecular weight of 825.62 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• PubChem CID: 159878554
• Molecular Formula: C40H38BBrN4O6S2
• Molecular Weight: 825.62 g/mol
• Exact Mass: 824.15
• IUPAC Name: 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
• SMILES: [C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2c(Br)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C
• InChI: InChI=1S/C23H25BN2O4S.C17H13BrN2O2S/c1-15-13-20-18(14-19(15)25-7)21(24-29-22(3,4)23(5,6)30-24)16(2)26(20)31(27,28)17-11-9-8-10-12-17;1-11-9-16-14(10-15(11)19-3)17(18)12(2)20(16)23(21,22)13-7-5-4-6-8-13/h8-14H,1-6H3;4-10H,1-2H3
• InChIKey: NTFQHSOKBKSUPG-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 105.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.62
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The IUPAC name of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole (CID 159878554) is 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole.

What is the SMILES notation for 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The canonical SMILES for 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is [C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.[C-]#[N+]c1cc2c(Br)c(C)n(S(=O)(=O)c3ccccc3)c2cc1C.

What is the InChIKey of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

The InChIKey is NTFQHSOKBKSUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BN2O4S.C17H13BrN2O2S/c1-15-13-20-18(14-19(15)25-7)21(24-29-22(3,4)23(5,6)30-24)16(2)26(20)31(27,28)17-11-9-8-10-12-17;1-11-9-16-14(10-15(11)19-3)17(18)12(2)20(16)23(21,22)13-7-5-4-6-8-13/h8-14H,1-6H3;4-10H,1-2H3.

What are the key properties of 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole?

1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole has a molecular weight of 825.62 g/mol, XLogP of 9.15, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-3-bromo-5-isocyano-2,6-dimethylindole;1-(benzenesulfonyl)-5-isocyano-2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole is sourced from PubChem (CID 159878554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).