6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C22H26BBrN4O2 — CID 158565348

IUPAC6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1.Cn1cc2ccc(Br)cc2n1
InChIInChI=1S/C14H19BN2O2.C8H7BrN2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-17(5)16-12(10)8-11;1-11-5-6-2-3-7(9)4-8(6)10-11/h6-9H,1-5H3;2-5H,1H3
InChIKeyHRKDZWVQYFQONG-UHFFFAOYSA-N
MW469.19 g/mol
LogP4.21
Rot. Bonds1

About 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158565348) has the molecular formula C22H26BBrN4O2 and a molecular weight of 469.19 g/mol. Its IUPAC name is 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID158565348
Molecular FormulaC22H26BBrN4O2
Molecular Weight469.19 g/mol
Exact Mass468.13
IUPAC Name6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCn1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1.Cn1cc2ccc(Br)cc2n1
InChIInChI=1S/C14H19BN2O2.C8H7BrN2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-17(5)16-12(10)8-11;1-11-5-6-2-3-7(9)4-8(6)10-11/h6-9H,1-5H3;2-5H,1H3
InChIKeyHRKDZWVQYFQONG-UHFFFAOYSA-N
XLogP4.21
TPSA54.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.19
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Methyl-2H-indazole-5-boronic acid, pinacol ester
CID 44118253
2-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118252
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 44118254
1-Methyl-1H-indazole-4-boronic acid pinacol ester
CID 45480187
1-Methylindazole-5-boronic acid pinacol ester
CID 46941573
1-Methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 53216819
2-(propan-2-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 148212073
5-Bromo-1-methylindazole-3-boronic acid, pinacol ester
CID 72220873
6-bromo-1-((4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl)-3-(trifluoromethyl)-1H-indazole
CID 170854728
2-Ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indazole
CID 58529820
1-Benzyl-6-bromo-1h-indazole
CID 67445952
2-Benzyl-4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 58529414

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158565348) is 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cn1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2n1.Cn1cc2ccc(Br)cc2n1.
What is the InChIKey of 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is HRKDZWVQYFQONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BN2O2.C8H7BrN2/c1-13(2)14(3,4)19-15(18-13)11-7-6-10-9-17(5)16-12(10)8-11;1-11-5-6-2-3-7(9)4-8(6)10-11/h6-9H,1-5H3;2-5H,1H3.
What are the key properties of 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 469.19 g/mol, XLogP of 4.21, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-methylindazole;2-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158565348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).