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

C60H82BBrN6O4Si2 — CID 158884108

About [3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 158884108) has the molecular formula C60H82BBrN6O4Si2 and a molecular weight of 1098.24 g/mol. Its IUPAC name is [3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 158884108
• Molecular Formula: C60H82BBrN6O4Si2
• Molecular Weight: 1098.24 g/mol
• Exact Mass: 1096.52
• IUPAC Name: [3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1
• InChI: InChI=1S/C27H35N3OSi.C20H27BrN2OSi.C13H20BNO2/c1-18-22(9-8-10-25(18)28)24-17-30(26-14-11-19(29-5)15-23(24)26)20-12-13-21(16-20)31-32(6,7)27(2,3)4;1-20(2,3)25(5,6)24-16-9-8-15(12-16)23-13-18(21)17-11-14(22-4)7-10-19(17)23;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8-11,14-15,17,20-21H,12-13,16,28H2,1-4,6-7H3;7,10-11,13,15-16H,8-9,12H2,1-3,5-6H3;6-8H,15H2,1-5H3
• InChIKey: JDJXRDIPIYZWGW-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.24
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-5-isocyanoindol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 158884108) is [3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1.[C-]#[N+]c1ccc2c(c1)c(Br)cn2C1CCC(O[Si](C)(C)C(C)(C)C)C1.

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

The InChIKey is JDJXRDIPIYZWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3OSi.C20H27BrN2OSi.C13H20BNO2/c1-18-22(9-8-10-25(18)28)24-17-30(26-14-11-19(29-5)15-23(24)26)20-12-13-21(16-20)31-32(6,7)27(2,3)4;1-20(2,3)25(5,6)24-16-9-8-15(12-16)23-13-18(21)17-11-14(22-4)7-10-19(17)23;1-9-10(7-6-8-11(9)15)14-16-12(2,3)13(4,5)17-14/h8-11,14-15,17,20-21H,12-13,16,28H2,1-4,6-7H3;7,10-11,13,15-16H,8-9,12H2,1-3,5-6H3;6-8H,15H2,1-5H3.

What are the key properties of [3-(3-bromo-5-isocyanoindol-1-yl)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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 1098.24 g/mol, XLogP of 16.81, 8 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)cyclopentyl]oxy-tert-butyl-dimethylsilane;3-[1-[3-[tert-butyl(dimethyl)silyl]oxycyclopentyl]-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 158884108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).