5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

C103H116B3Br4ClN12O17 — CID 158768015

About 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride

5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (PubChem CID 158768015) has the molecular formula C103H116B3Br4ClN12O17 and a molecular weight of 2181.63 g/mol. Its IUPAC name is 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
• PubChem CID: 158768015
• Molecular Formula: C103H116B3Br4ClN12O17
• Molecular Weight: 2181.63 g/mol
• Exact Mass: 2176.53
• IUPAC Name: 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride
• SMILES: Brc1ccc2[nH]ccc2c1.Brc1ccnnc1.CC(=O)c1c[nH]c2ccc(-c3ccnnc3)cc12.CC(=O)c1c[nH]c2ccc(Br)cc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cl
• InChI: InChI=1S/C21H28BNO5.C19H19N3O3.C15H16BrNO3.C14H11N3O.C12H24B2O4.C10H8BrNO.C8H6BrN.C4H3BrN2.ClH/c1-13(24)16-12-23(18(25)26-19(2,3)4)17-10-9-14(11-15(16)17)22-27-20(5,6)21(7,8)28-22;1-12(23)16-11-22(18(24)25-19(2,3)4)17-6-5-13(9-15(16)17)14-7-8-20-21-10-14;1-9(18)12-8-17(14(19)20-15(2,3)4)13-6-5-10(16)7-11(12)13;1-9(18)13-8-15-14-3-2-10(6-12(13)14)11-4-5-16-17-7-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;9-7-1-2-8-6(5-7)3-4-10-8;5-4-1-2-6-7-3-4;/h9-12H,1-8H3;5-11H,1-4H3;5-8H,1-4H3;2-8,15H,1H3;1-8H3;2-5,12H,1H3;1-5,10H;1-3H;1H
• InChIKey: CDYRVYQBBFAVMH-UHFFFAOYSA-N
• XLogP: 25.20
• TPSA: 359.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 9
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2181.63
LogP ≤ 5	25.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The IUPAC name of 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride (CID 158768015) is 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride.

What is the SMILES notation for 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The canonical SMILES for 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is Brc1ccc2[nH]ccc2c1.Brc1ccnnc1.CC(=O)c1c[nH]c2ccc(-c3ccnnc3)cc12.CC(=O)c1c[nH]c2ccc(Br)cc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(-c3ccnnc3)cc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.CC(=O)c1cn(C(=O)OC(C)(C)C)c2ccc(Br)cc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cl.

What is the InChIKey of 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

The InChIKey is CDYRVYQBBFAVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BNO5.C19H19N3O3.C15H16BrNO3.C14H11N3O.C12H24B2O4.C10H8BrNO.C8H6BrN.C4H3BrN2.ClH/c1-13(24)16-12-23(18(25)26-19(2,3)4)17-10-9-14(11-15(16)17)22-27-20(5,6)21(7,8)28-22;1-12(23)16-11-22(18(24)25-19(2,3)4)17-6-5-13(9-15(16)17)14-7-8-20-21-10-14;1-9(18)12-8-17(14(19)20-15(2,3)4)13-6-5-10(16)7-11(12)13;1-9(18)13-8-15-14-3-2-10(6-12(13)14)11-4-5-16-17-7-11;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6(13)9-5-12-10-3-2-7(11)4-8(9)10;9-7-1-2-8-6(5-7)3-4-10-8;5-4-1-2-6-7-3-4;/h9-12H,1-8H3;5-11H,1-4H3;5-8H,1-4H3;2-8,15H,1H3;1-8H3;2-5,12H,1H3;1-5,10H;1-3H;1H.

What are the key properties of 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride?

5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride has a molecular weight of 2181.63 g/mol, XLogP of 25.20, 9 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-indole;1-(5-bromo-1H-indol-3-yl)ethanone;4-bromopyridazine;tert-butyl 3-acetyl-5-bromoindole-1-carboxylate;tert-butyl 3-acetyl-5-pyridazin-4-ylindole-1-carboxylate;tert-butyl 3-acetyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;1-(5-pyridazin-4-yl-1H-indol-3-yl)ethanone;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;hydrochloride is sourced from PubChem (CID 158768015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).