1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol

C57H62BrI2N9O2 — CID 157255700

About 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol

1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol (PubChem CID 157255700) has the molecular formula C57H62BrI2N9O2 and a molecular weight of 1238.90 g/mol. Its IUPAC name is 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol
• PubChem CID: 157255700
• Molecular Formula: C57H62BrI2N9O2
• Molecular Weight: 1238.90 g/mol
• Exact Mass: 1237.23
• IUPAC Name: 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol
• SMILES: BrCc1ccc(I)cc1.C#CCO.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C#CCO)cc1.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(I)cc1.CCc1nc2nc(C)cc(C)c2[nH]1
• InChI: InChI=1S/C20H21N3O.C17H18IN3.C10H13N3.C7H6BrI.C3H4O/c1-4-18-22-19-14(2)12-15(3)21-20(19)23(18)13-17-9-7-16(8-10-17)6-5-11-24;1-4-15-20-16-11(2)9-12(3)19-17(16)21(15)10-13-5-7-14(18)8-6-13;1-4-8-12-9-6(2)5-7(3)11-10(9)13-8;8-5-6-1-3-7(9)4-2-6;1-2-3-4/h7-10,12,24H,4,11,13H2,1-3H3;5-9H,4,10H2,1-3H3;5H,4H2,1-3H3,(H,11,12,13);1-4H,5H2;1,4H,3H2
• InChIKey: AWWGBEXKPOAKIO-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 143.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1238.90
LogP ≤ 5	12.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol?

The IUPAC name of 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol (CID 157255700) is 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol.

What is the SMILES notation for 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol?

The canonical SMILES for 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol is BrCc1ccc(I)cc1.C#CCO.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(C#CCO)cc1.CCc1nc2c(C)cc(C)nc2n1Cc1ccc(I)cc1.CCc1nc2nc(C)cc(C)c2[nH]1.

What is the InChIKey of 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol?

The InChIKey is AWWGBEXKPOAKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O.C17H18IN3.C10H13N3.C7H6BrI.C3H4O/c1-4-18-22-19-14(2)12-15(3)21-20(19)23(18)13-17-9-7-16(8-10-17)6-5-11-24;1-4-15-20-16-11(2)9-12(3)19-17(16)21(15)10-13-5-7-14(18)8-6-13;1-4-8-12-9-6(2)5-7(3)11-10(9)13-8;8-5-6-1-3-7(9)4-2-6;1-2-3-4/h7-10,12,24H,4,11,13H2,1-3H3;5-9H,4,10H2,1-3H3;5H,4H2,1-3H3,(H,11,12,13);1-4H,5H2;1,4H,3H2.

What are the key properties of 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol?

1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol has a molecular weight of 1238.90 g/mol, XLogP of 12.20, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-iodobenzene;2-ethyl-5,7-dimethyl-1H-imidazo[4,5-b]pyridine;3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]prop-2-yn-1-ol;2-ethyl-3-[(4-iodophenyl)methyl]-5,7-dimethylimidazo[4,5-b]pyridine;prop-2-yn-1-ol is sourced from PubChem (CID 157255700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).