3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C56H78BBrN6O4Si2 — CID 159018581

About 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 159018581) has the molecular formula C56H78BBrN6O4Si2 and a molecular weight of 1046.17 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 159018581
• Molecular Formula: C56H78BBrN6O4Si2
• Molecular Weight: 1046.17 g/mol
• Exact Mass: 1044.49
• IUPAC Name: 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCCO[Si](C)(C)C(C)(C)C.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H33N3OSi.C18H25BrN2OSi.C13H20BNO2/c1-18-20(10-8-11-23(18)26)22-17-28(24-13-12-19(27-5)16-21(22)24)14-9-15-29-30(6,7)25(2,3)4;1-18(2,3)23(5,6)22-11-7-10-21-13-16(19)15-12-14(20-4)8-9-17(15)21;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8,10-13,16-17H,9,14-15,26H2,1-4,6-7H3;8-9,12-13H,7,10-11H2,1-3,5-6H3;6-8H,15H2,1-5H3
• InChIKey: JTKAZTAMHFMWEU-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.17
LogP ≤ 5	15.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 159018581) is 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is Cc1c(N)cccc1B1OC(C)(C)C(C)(C)O1.[C-]#[N+]c1ccc2c(c1)c(-c1cccc(N)c1C)cn2CCCO[Si](C)(C)C(C)(C)C.[C-]#[N+]c1ccc2c(c1)c(Br)cn2CCCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is JTKAZTAMHFMWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3OSi.C18H25BrN2OSi.C13H20BNO2/c1-18-20(10-8-11-23(18)26)22-17-28(24-13-12-19(27-5)16-21(22)24)14-9-15-29-30(6,7)25(2,3)4;1-18(2,3)23(5,6)22-11-7-10-21-13-16(19)15-12-14(20-4)8-9-17(15)21;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8,10-13,16-17H,9,14-15,26H2,1-4,6-7H3;8-9,12-13H,7,10-11H2,1-3,5-6H3;6-8H,15H2,1-5H3.

What are the key properties of 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1046.17 g/mol, XLogP of 15.40, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-isocyanoindol-1-yl)propoxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 159018581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).