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

C48H60B3BrN6O6 — CID 158632868

IUPAC3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(C#N)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(C#N)C3)c2cc1C
InChIInChI=1S/C21H24BN3O2.C15H12BrN3.C12H24B2O4/c1-13-7-19-16(10-18(13)24-6)17(12-25(19)15-8-14(9-15)11-23)22-26-20(2,3)21(4,5)27-22;1-9-3-15-12(6-14(9)18-2)13(16)8-19(15)11-4-10(5-11)7-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7,10,12,14-15H,8-9H2,1-5H3;3,6,8,10-11H,4-5H2,1H3;1-8H3
InChIKeyHZKGVBMPZDXMAQ-UHFFFAOYSA-N
MW929.38 g/mol
LogP11.26
Rot. Bonds4

About 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158632868) has the molecular formula C48H60B3BrN6O6 and a molecular weight of 929.38 g/mol. Its IUPAC name is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID158632868
Molecular FormulaC48H60B3BrN6O6
Molecular Weight929.38 g/mol
Exact Mass928.40
IUPAC Name3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.[C-]#[N+]c1cc2c(B3OC(C)(C)C(C)(C)O3)cn(C3CC(C#N)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(C#N)C3)c2cc1C
InChIInChI=1S/C21H24BN3O2.C15H12BrN3.C12H24B2O4/c1-13-7-19-16(10-18(13)24-6)17(12-25(19)15-8-14(9-15)11-23)22-26-20(2,3)21(4,5)27-22;1-9-3-15-12(6-14(9)18-2)13(16)8-19(15)11-4-10(5-11)7-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7,10,12,14-15H,8-9H2,1-5H3;3,6,8,10-11H,4-5H2,1H3;1-8H3
InChIKeyHZKGVBMPZDXMAQ-UHFFFAOYSA-N
XLogP11.26
TPSA121.54 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500929.38
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

1-methyl-6-[(2R)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]indole
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CID 157575683
3-(3-Bromophenyl)-1-phenylbenzo[f]indole;methane;1-phenyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzo[f]indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158782743
3-[3-(5-Amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutane-1-carbonitrile;5-bromo-4-chloropyridin-3-amine;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile
CID 159020136
9-Bromo-3,6-diphenylpyrrolo[2,3-c]carbazole;3,6-diphenyl-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159147815
CID 159704745
CID 159704745
3-bromo-5-isocyano-6-methyl-1H-indole;5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160034942
3-Bromo-1-(3-hydroxypropyl)-6-methylindole-5-carbonitrile;1-(3-hydroxypropyl)-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carbonitrile
CID 160056623
9-Bromo-3-phenyl-6-(3-phenylphenyl)pyrrolo[2,3-c]carbazole;3-phenyl-6-(3-phenylphenyl)-9-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolo[2,3-c]carbazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160254588
4-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;4-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160293411
5-(3-Bromo-5-isocyano-6-methylindol-1-yl)-1-methylpyridin-2-one;5-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-1-methylpyridin-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 160333011
4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;trans-(1R,3R)-3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclohexan-1-ol;trans-(1R,3R)-3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclohexan-1-ol
CID 160457060

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158632868) is 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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(C#N)C3)c2cc1C.[C-]#[N+]c1cc2c(Br)cn(C3CC(C#N)C3)c2cc1C.
What is the InChIKey of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is HZKGVBMPZDXMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BN3O2.C15H12BrN3.C12H24B2O4/c1-13-7-19-16(10-18(13)24-6)17(12-25(19)15-8-14(9-15)11-23)22-26-20(2,3)21(4,5)27-22;1-9-3-15-12(6-14(9)18-2)13(16)8-19(15)11-4-10(5-11)7-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h7,10,12,14-15H,8-9H2,1-5H3;3,6,8,10-11H,4-5H2,1H3;1-8H3.
What are the key properties of 3-(3-bromo-5-isocyano-6-methylindol-1-yl)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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 929.38 g/mol, XLogP of 11.26, 4 rotatable bonds, 0 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)cyclobutane-1-carbonitrile;3-[5-isocyano-6-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]cyclobutane-1-carbonitrile;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 158632868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).