1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

C44H49BBr2N4O7 — CID 158897721

About 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine

1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (PubChem CID 158897721) has the molecular formula C44H49BBr2N4O7 and a molecular weight of 916.52 g/mol. Its IUPAC name is 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 158897721
• Molecular Formula: C44H49BBr2N4O7
• Molecular Weight: 916.52 g/mol
• Exact Mass: 914.21
• IUPAC Name: 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine
• SMILES: CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.COCCOc1ccc(-c2cnc3[nH]ccc3c2)cc1.COCCOc1ccc(Br)cc1.Oc1ccc(Br)cc1
• InChI: InChI=1S/C16H16N2O2.C13H17BN2O2.C9H11BrO2.C6H5BrO/c1-19-8-9-20-15-4-2-12(3-5-15)14-10-13-6-7-17-16(13)18-11-14;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;1-11-6-7-12-9-4-2-8(10)3-5-9;7-5-1-3-6(8)4-2-5/h2-7,10-11H,8-9H2,1H3,(H,17,18);5-8H,1-4H3,(H,15,16);2-5H,6-7H2,1H3;1-4,8H
• InChIKey: JFAUQYFVHUDQSO-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.52
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine (CID 158897721) is 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is CC1(C)OB(c2cnc3[nH]ccc3c2)OC1(C)C.COCCOc1ccc(-c2cnc3[nH]ccc3c2)cc1.COCCOc1ccc(Br)cc1.Oc1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is JFAUQYFVHUDQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2.C13H17BN2O2.C9H11BrO2.C6H5BrO/c1-19-8-9-20-15-4-2-12(3-5-15)14-10-13-6-7-17-16(13)18-11-14;1-12(2)13(3,4)18-14(17-12)10-7-9-5-6-15-11(9)16-8-10;1-11-6-7-12-9-4-2-8(10)3-5-9;7-5-1-3-6(8)4-2-5/h2-7,10-11H,8-9H2,1H3,(H,17,18);5-8H,1-4H3,(H,15,16);2-5H,6-7H2,1H3;1-4,8H.

What are the key properties of 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine?

1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 916.52 g/mol, XLogP of 9.75, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-(2-methoxyethoxy)benzene;4-bromophenol;5-[4-(2-methoxyethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 158897721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).