1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C21H23BBrClN2O2 — CID 123464077

IUPAC1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1nn(Cc2c(Cl)cccc2Br)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C21H23BBrClN2O2/c1-13-15-10-9-14(22-27-20(2,3)21(4,5)28-22)11-19(15)26(25-13)12-16-17(23)7-6-8-18(16)24/h6-11H,12H2,1-5H3
InChIKeyVEKXJWUHJPIHAM-UHFFFAOYSA-N
MW461.60 g/mol
LogP5.11
Rot. Bonds3

About 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 123464077) has the molecular formula C21H23BBrClN2O2 and a molecular weight of 461.60 g/mol. Its IUPAC name is 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID123464077
Molecular FormulaC21H23BBrClN2O2
Molecular Weight461.60 g/mol
Exact Mass460.07
IUPAC Name1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESCc1nn(Cc2c(Cl)cccc2Br)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12
InChIInChI=1S/C21H23BBrClN2O2/c1-13-15-10-9-14(22-27-20(2,3)21(4,5)28-22)11-19(15)26(25-13)12-16-17(23)7-6-8-18(16)24/h6-11H,12H2,1-5H3
InChIKeyVEKXJWUHJPIHAM-UHFFFAOYSA-N
XLogP5.11
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.60
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 123464077) is 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Cc1nn(Cc2c(Cl)cccc2Br)c2cc(B3OC(C)(C)C(C)(C)O3)ccc12.
What is the InChIKey of 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is VEKXJWUHJPIHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BBrClN2O2/c1-13-15-10-9-14(22-27-20(2,3)21(4,5)28-22)11-19(15)26(25-13)12-16-17(23)7-6-8-18(16)24/h6-11H,12H2,1-5H3.
What are the key properties of 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 461.60 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-6-chlorophenyl)methyl]-3-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 123464077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).