4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C108H104B3BrIN19O10 — CID 160831860

About 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160831860) has the molecular formula C108H104B3BrIN19O10 and a molecular weight of 2067.39 g/mol. Its IUPAC name is 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160831860
• Molecular Formula: C108H104B3BrIN19O10
• Molecular Weight: 2067.39 g/mol
• Exact Mass: 2065.67
• IUPAC Name: 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: Brc1cncc2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.Cn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.OCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12
• InChI: InChI=1S/C25H19N5O.C24H17N5O.C22H25BN4O3.C16H13IN4O.C12H24B2O4.C9H6BrN/c1-30-22-10-9-15(20-13-26-12-16-5-2-3-7-18(16)20)11-19(22)24(29-30)25-27-21-8-4-6-17(14-31)23(21)28-25;30-13-16-5-3-7-21-22(16)27-24(26-21)23-18-10-14(8-9-20(18)28-29-23)19-12-25-11-15-4-1-2-6-17(15)19;1-21(2)22(3,4)30-23(29-21)14-9-10-17-15(11-14)19(26-27(17)5)20-24-16-8-6-7-13(12-28)18(16)25-20;1-21-13-6-5-10(17)7-11(13)15(20-21)16-18-12-4-2-3-9(8-22)14(12)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-9-6-11-5-7-3-1-2-4-8(7)9/h2-13,31H,14H2,1H3,(H,27,28);1-12,30H,13H2,(H,26,27)(H,28,29);6-11,28H,12H2,1-5H3,(H,24,25);2-7,22H,8H2,1H3,(H,18,19);1-8H3;1-6H
• InChIKey: SGXBFOYLPQCKSF-UHFFFAOYSA-N
• XLogP: 21.01
• TPSA: 371.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2067.39
LogP ≤ 5	21.01
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160831860) is 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is Brc1cncc2ccccc12.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.Cn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.OCc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.

What is the InChIKey of 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SGXBFOYLPQCKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N5O.C24H17N5O.C22H25BN4O3.C16H13IN4O.C12H24B2O4.C9H6BrN/c1-30-22-10-9-15(20-13-26-12-16-5-2-3-7-18(16)20)11-19(22)24(29-30)25-27-21-8-4-6-17(14-31)23(21)28-25;30-13-16-5-3-7-21-22(16)27-24(26-21)23-18-10-14(8-9-20(18)28-29-23)19-12-25-11-15-4-1-2-6-17(15)19;1-21(2)22(3,4)30-23(29-21)14-9-10-17-15(11-14)19(26-27(17)5)20-24-16-8-6-7-13(12-28)18(16)25-20;1-21-13-6-5-10(17)7-11(13)15(20-21)16-18-12-4-2-3-9(8-22)14(12)19-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;10-9-6-11-5-7-3-1-2-4-8(7)9/h2-13,31H,14H2,1H3,(H,27,28);1-12,30H,13H2,(H,26,27)(H,28,29);6-11,28H,12H2,1-5H3,(H,24,25);2-7,22H,8H2,1H3,(H,18,19);1-8H3;1-6H.

What are the key properties of 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2067.39 g/mol, XLogP of 21.01, 12 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromoisoquinoline;[2-(5-iodo-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1H-indazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-(5-isoquinolin-4-yl-1-methylindazol-3-yl)-1H-benzimidazol-4-yl]methanol;[2-[1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-3-yl]-1H-benzimidazol-4-yl]methanol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160831860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).