1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride

C99H100BBr5F4N16O6 — CID 159363113

About 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride

1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride (PubChem CID 159363113) has the molecular formula C99H100BBr5F4N16O6 and a molecular weight of 2096.32 g/mol. Its IUPAC name is 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride.

Molecular Properties

• Compound Name: 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride
• PubChem CID: 159363113
• Molecular Formula: C99H100BBr5F4N16O6
• Molecular Weight: 2096.32 g/mol
• Exact Mass: 2090.40
• IUPAC Name: 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride
• SMILES: Brc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)C(C)c1ccc2[nH]ncc2c1.CC(=O)C(C)c1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)Nc1ccc(Br)cc1C.CC(=O)Nc1ccccc1C.CC(C(=O)O)c1ccc2[nH]ncc2c1.Cc1cc(Br)ccc1N.Cc1cc(Br)ccc1[N+]#N.Cc1ccccc1N.FB(F)F.[F-]
• InChI: InChI=1S/C18H18N2O.C14H11BrN2.C11H12N2O.C10H10N2O2.C9H10BrNO.C9H11NO.C7H5BrN2.C7H6BrN2.C7H8BrN.C7H9N.BF3.FH/c1-13(14(2)21)16-8-9-18-17(10-16)11-19-20(18)12-15-6-4-3-5-7-15;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;1-7(8(2)14)9-3-4-11-10(5-9)6-12-13-11;1-6(10(13)14)7-2-3-9-8(4-7)5-11-12-9;1-6-5-8(10)3-4-9(6)11-7(2)12;1-7-5-3-4-6-9(7)10-8(2)11;8-6-1-2-7-5(3-6)4-9-10-7;1-5-4-6(8)2-3-7(5)10-9;1-5-4-6(8)2-3-7(5)9;1-6-4-2-3-5-7(6)8;2-1(3)4;/h3-11,13H,12H2,1-2H3;1-9H,10H2;3-7H,1-2H3,(H,12,13);2-6H,1H3,(H,11,12)(H,13,14);3-5H,1-2H3,(H,11,12);3-6H,1-2H3,(H,10,11);1-4H,(H,9,10);2-4H,1H3;2-4H,9H2,1H3;2-5H,8H2,1H3;;1H/q;;;;;;;+1;;;;/p-1
• InChIKey: LIUBSDZYEVPYIH-UHFFFAOYSA-M
• XLogP: 23.67
• TPSA: 331.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2096.32
LogP ≤ 5	23.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride?

The IUPAC name of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride (CID 159363113) is 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride.

What is the SMILES notation for 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride?

The canonical SMILES for 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride is Brc1ccc2[nH]ncc2c1.Brc1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)C(C)c1ccc2[nH]ncc2c1.CC(=O)C(C)c1ccc2c(cnn2Cc2ccccc2)c1.CC(=O)Nc1ccc(Br)cc1C.CC(=O)Nc1ccccc1C.CC(C(=O)O)c1ccc2[nH]ncc2c1.Cc1cc(Br)ccc1N.Cc1cc(Br)ccc1[N+]#N.Cc1ccccc1N.FB(F)F.[F-].

What is the InChIKey of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride?

The InChIKey is LIUBSDZYEVPYIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18N2O.C14H11BrN2.C11H12N2O.C10H10N2O2.C9H10BrNO.C9H11NO.C7H5BrN2.C7H6BrN2.C7H8BrN.C7H9N.BF3.FH/c1-13(14(2)21)16-8-9-18-17(10-16)11-19-20(18)12-15-6-4-3-5-7-15;15-13-6-7-14-12(8-13)9-16-17(14)10-11-4-2-1-3-5-11;1-7(8(2)14)9-3-4-11-10(5-9)6-12-13-11;1-6(10(13)14)7-2-3-9-8(4-7)5-11-12-9;1-6-5-8(10)3-4-9(6)11-7(2)12;1-7-5-3-4-6-9(7)10-8(2)11;8-6-1-2-7-5(3-6)4-9-10-7;1-5-4-6(8)2-3-7(5)10-9;1-5-4-6(8)2-3-7(5)9;1-6-4-2-3-5-7(6)8;2-1(3)4;/h3-11,13H,12H2,1-2H3;1-9H,10H2;3-7H,1-2H3,(H,12,13);2-6H,1H3,(H,11,12)(H,13,14);3-5H,1-2H3,(H,11,12);3-6H,1-2H3,(H,10,11);1-4H,(H,9,10);2-4H,1H3;2-4H,9H2,1H3;2-5H,8H2,1H3;;1H/q;;;;;;;+1;;;;/p-1.

What are the key properties of 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride?

1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride has a molecular weight of 2096.32 g/mol, XLogP of 23.67, 12 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-bromoindazole;3-(1-benzylindazol-5-yl)butan-2-one;5-bromo-1H-indazole;4-bromo-2-methylaniline;4-bromo-2-methylbenzenediazonium;N-(4-bromo-2-methylphenyl)acetamide;3-(1H-indazol-5-yl)butan-2-one;2-(1H-indazol-5-yl)propanoic acid;2-methylaniline;N-(2-methylphenyl)acetamide;trifluoroborane;fluoride is sourced from PubChem (CID 159363113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).