5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C31H35BBr2N6O2 — CID 161306910

IUPAC5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESBrc1ccc2[nH]ncc2c1.CCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1ncc2cc(Br)ccc21
InChIInChI=1S/C15H21BN2O2.C9H9BrN2.C7H5BrN2/c1-6-18-13-8-7-12(9-11(13)10-17-18)16-19-14(2,3)15(4,5)20-16;1-2-12-9-4-3-8(10)5-7(9)6-11-12;8-6-1-2-7-5(3-6)4-9-10-7/h7-10H,6H2,1-5H3;3-6H,2H2,1H3;1-4H,(H,9,10)
InChIKeyVIJHOYLZBHFWPX-UHFFFAOYSA-N
MW694.28 g/mol
LogP7.50
Rot. Bonds3

About 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 161306910) has the molecular formula C31H35BBr2N6O2 and a molecular weight of 694.28 g/mol. Its IUPAC name is 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

Compound Name5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
PubChem CID161306910
Molecular FormulaC31H35BBr2N6O2
Molecular Weight694.28 g/mol
Exact Mass692.13
IUPAC Name5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
SMILESBrc1ccc2[nH]ncc2c1.CCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1ncc2cc(Br)ccc21
InChIInChI=1S/C15H21BN2O2.C9H9BrN2.C7H5BrN2/c1-6-18-13-8-7-12(9-11(13)10-17-18)16-19-14(2,3)15(4,5)20-16;1-2-12-9-4-3-8(10)5-7(9)6-11-12;8-6-1-2-7-5(3-6)4-9-10-7/h7-10H,6H2,1-5H3;3-6H,2H2,1H3;1-4H,(H,9,10)
InChIKeyVIJHOYLZBHFWPX-UHFFFAOYSA-N
XLogP7.50
TPSA82.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.28
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-methyl-6-(trifluoromethyl)aniline;5-bromo-1-methyl-7-(trifluoromethyl)indazole;5-bromo-7-(trifluoromethyl)-1H-indazole;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7-(trifluoromethyl)indazole;2-methyl-6-(trifluoromethyl)aniline
CID 162250939
2-benzyl-4-bromoindazole;4-bromo-1H-indazole
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5-bromo-3-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]-2H-indazole
CID 118960005
1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;3-(1H-indazol-5-yl)butan-2-one
CID 123243885
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111
5-bromo-1-cyclopropylindazole;5-bromo-1H-indazole;methane
CID 142559439
1-Methyl-3-(1-methylpyrazol-4-yl)-5-(3,3,4,4-tetramethyl-1lambda3,2,5-bromadioxolan-1-yl)indazole
CID 148891461
5-bromo-1H-indazole;2-[(5-bromoindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 157109889
CID 157132507
CID 157132507
6-bromo-1H-indazole;6-bromo-1-methylindazole;6-bromo-2-methylindazole;methane
CID 157405483
5-bromo-1H-indazole;5-bromo-1-(oxan-2-yl)indazole;5-bromo-2-(oxan-2-yl)indazole;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 157563922
5-bromo-1-(cyclopropylmethyl)indazole;5-bromo-2-(cyclopropylmethyl)indazole;5-bromo-1H-indazole
CID 157599489

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The IUPAC name of 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 161306910) is 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.
What is the SMILES notation for 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The canonical SMILES for 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is Brc1ccc2[nH]ncc2c1.CCn1ncc2cc(B3OC(C)(C)C(C)(C)O3)ccc21.CCn1ncc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
The InChIKey is VIJHOYLZBHFWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN2O2.C9H9BrN2.C7H5BrN2/c1-6-18-13-8-7-12(9-11(13)10-17-18)16-19-14(2,3)15(4,5)20-16;1-2-12-9-4-3-8(10)5-7(9)6-11-12;8-6-1-2-7-5(3-6)4-9-10-7/h7-10H,6H2,1-5H3;3-6H,2H2,1H3;1-4H,(H,9,10).
What are the key properties of 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?
5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 694.28 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-ethylindazole;5-bromo-1H-indazole;1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 161306910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).