3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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

C60H74B3BrN4O8 — CID 161119253

About 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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 161119253) has the molecular formula C60H74B3BrN4O8 and a molecular weight of 1091.61 g/mol. Its IUPAC name is 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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: 161119253
• Molecular Formula: C60H74B3BrN4O8
• Molecular Weight: 1091.61 g/mol
• Exact Mass: 1090.50
• IUPAC Name: 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(OCc4ccccc4)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C
• InChI: InChI=1S/C27H31BN2O3.C21H19BrN2O.C12H24B2O4/c1-18-12-25-22(15-24(18)29-6)23(28-32-26(2,3)27(4,5)33-28)16-30(25)20-13-21(14-20)31-17-19-10-8-7-9-11-19;1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12,15-16,20-21H,13-14,17H2,1-5H3;3-8,11-12,16-17H,9-10,13H2,1H3;1-8H3
• InChIKey: UKSQBBKJNCSUKG-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 92.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.61
LogP ≤ 5	14.15
H-Bond Donors ≤ 5	0
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 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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 161119253) is 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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 CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(OCc4ccccc4)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(OCc4ccccc4)C3)c2cc1C.

What is the InChIKey of 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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 UKSQBBKJNCSUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31BN2O3.C21H19BrN2O.C12H24B2O4/c1-18-12-25-22(15-24(18)29-6)23(28-32-26(2,3)27(4,5)33-28)16-30(25)20-13-21(14-20)31-17-19-10-8-7-9-11-19;1-14-8-21-18(11-20(14)23-2)19(22)12-24(21)16-9-17(10-16)25-13-15-6-4-3-5-7-15;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7-12,15-16,20-21H,13-14,17H2,1-5H3;3-8,11-12,16-17H,9-10,13H2,1H3;1-8H3.

What are the key properties of 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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 1091.61 g/mol, XLogP of 14.15, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-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 161119253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).