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

C46H62B3BrN4O8 — CID 161336299

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

3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161336299) has the molecular formula C46H62B3BrN4O8 and a molecular weight of 911.36 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161336299
• Molecular Formula: C46H62B3BrN4O8
• Molecular Weight: 911.36 g/mol
• Exact Mass: 910.40
• IUPAC Name: 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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(O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(O)C3)c2cc1C
• InChI: InChI=1S/C20H25BN2O3.C14H13BrN2O.C12H24B2O4/c1-12-7-18-15(10-17(12)22-6)16(11-23(18)13-8-14(24)9-13)21-25-19(2,3)20(4,5)26-21;1-8-3-14-11(6-13(8)16-2)12(15)7-17(14)9-4-10(18)5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7,10-11,13-14,24H,8-9H2,1-5H3;3,6-7,9-10,18H,4-5H2,1H3;1-8H3
• InChIKey: VMBSPEOZJVLRRQ-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 114.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.36
LogP ≤ 5	9.70
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 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161336299) is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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(O)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(O)C3)c2cc1C.

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

The InChIKey is VMBSPEOZJVLRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BN2O3.C14H13BrN2O.C12H24B2O4/c1-12-7-18-15(10-17(12)22-6)16(11-23(18)13-8-14(24)9-13)21-25-19(2,3)20(4,5)26-21;1-8-3-14-11(6-13(8)16-2)12(15)7-17(14)9-4-10(18)5-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7,10-11,13-14,24H,8-9H2,1-5H3;3,6-7,9-10,18H,4-5H2,1H3;1-8H3.

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

3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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 911.36 g/mol, XLogP of 9.70, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutan-1-ol;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 161336299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).