4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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

C37H56B3BrN2O6 — CID 157356487

IUPAC4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc2[nH]ccc2c1B1OC(C)(C)C(C)(C)O1.Cc1ccc2[nH]ccc2c1Br
InChIInChI=1S/C15H20BNO2.C12H24B2O4.C9H8BrN.CH4/c1-10-6-7-12-11(8-9-17-12)13(10)16-18-14(2,3)15(4,5)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-3-8-7(9(6)10)4-5-11-8;/h6-9,17H,1-5H3;1-8H3;2-5,11H,1H3;1H4
InChIKeyBIDJHELSRCBWCN-UHFFFAOYSA-N
MW737.20 g/mol
LogP8.90
Rot. Bonds2

About 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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

4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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 (PubChem CID 157356487) has the molecular formula C37H56B3BrN2O6 and a molecular weight of 737.20 g/mol. Its IUPAC name is 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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.

Molecular Properties

Compound Name4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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
PubChem CID157356487
Molecular FormulaC37H56B3BrN2O6
Molecular Weight737.20 g/mol
Exact Mass736.36
IUPAC Name4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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
SMILESC.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc2[nH]ccc2c1B1OC(C)(C)C(C)(C)O1.Cc1ccc2[nH]ccc2c1Br
InChIInChI=1S/C15H20BNO2.C12H24B2O4.C9H8BrN.CH4/c1-10-6-7-12-11(8-9-17-12)13(10)16-18-14(2,3)15(4,5)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-3-8-7(9(6)10)4-5-11-8;/h6-9,17H,1-5H3;1-8H3;2-5,11H,1H3;1H4
InChIKeyBIDJHELSRCBWCN-UHFFFAOYSA-N
XLogP8.90
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.20
LogP ≤ 58.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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 with MolForge

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Related Compounds

5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;7-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)-1H-indole
CID 159443705
CID 168336037
CID 168336037
4-bromo-3-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-indole
CID 171109873
4-bromo-3-[1-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]cyclopropyl]-1H-indole
CID 171110059
2-(4-bromo-5-phenyl-1H-indol-3-yl)-N,N-dimethylethanamine
CID 57195325
4-bromo-3-(1H-indol-2-ylmethyl)-1H-indole
CID 134502321
4-bromo-3-methyl-1H-indole;3,7-dimethyl-1H-indole
CID 145546999
6-bromo-1H-indole;6-bromo-1-propylindole;1-propyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157060759
1-benzhydryl-2-bromobenzene;4-(2-benzhydrylphenyl)-1H-indole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157123579
N,N-dimethyl-1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indol-3-yl]methanamine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157214412
6-bromo-1,5-dimethylindole;6-bromo-5-methyl-1H-indene;1,5-dimethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 157455883
4-bromo-1H-indole;methane;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole
CID 157606381

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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?
The IUPAC name of 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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 157356487) is 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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.
What is the SMILES notation for 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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?
The canonical SMILES for 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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 is C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1ccc2[nH]ccc2c1B1OC(C)(C)C(C)(C)O1.Cc1ccc2[nH]ccc2c1Br.
What is the InChIKey of 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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?
The InChIKey is BIDJHELSRCBWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2.C12H24B2O4.C9H8BrN.CH4/c1-10-6-7-12-11(8-9-17-12)13(10)16-18-14(2,3)15(4,5)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-3-8-7(9(6)10)4-5-11-8;/h6-9,17H,1-5H3;1-8H3;2-5,11H,1H3;1H4.
What are the key properties of 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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?
4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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 has a molecular weight of 737.20 g/mol, XLogP of 8.90, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-methyl-1H-indole;methane;5-methyl-4-(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 is sourced from PubChem (CID 157356487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).