3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C39H51BBrN9O5 — CID 161235941

About 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 161235941) has the molecular formula C39H51BBrN9O5 and a molecular weight of 816.61 g/mol. Its IUPAC name is 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 161235941
• Molecular Formula: C39H51BBrN9O5
• Molecular Weight: 816.61 g/mol
• Exact Mass: 815.33
• IUPAC Name: 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: C.C.C.CC(=O)n1ncc2c([N+](=O)[O-])cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.Nc1cccc2[nH]ncc12
• InChI: InChI=1S/C13H17BN2O2.C9H7N3O3.C7H8BrN.C7H7N3.3CH4/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)11-8-3-2-4-9(12(14)15)7(8)5-10-11;1-5-6(8)3-2-4-7(5)9;8-6-2-1-3-7-5(6)4-9-10-7;;;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;2-4H,9H2,1H3;1-4H,8H2,(H,9,10);3*1H4
• InChIKey: UZJHZNHZIOXCPR-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 205.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	816.61
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 161235941) is 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is C.C.C.CC(=O)n1ncc2c([N+](=O)[O-])cccc21.CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.Cc1c(N)cccc1Br.Nc1cccc2[nH]ncc12.

What is the InChIKey of 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is UZJHZNHZIOXCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2.C9H7N3O3.C7H8BrN.C7H7N3.3CH4/c1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;1-6(13)11-8-3-2-4-9(12(14)15)7(8)5-10-11;1-5-6(8)3-2-4-7(5)9;8-6-2-1-3-7-5(6)4-9-10-7;;;/h5-8H,1-4H3,(H,15,16);2-5H,1H3;2-4H,9H2,1H3;1-4H,8H2,(H,9,10);3*1H4.

What are the key properties of 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 816.61 g/mol, XLogP of 8.86, 2 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-methylaniline;1H-indazol-4-amine;methane;1-(4-nitroindazol-1-yl)ethanone;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 161235941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).