2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

C27H27IN6O — CID 10793308

IUPAC2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1I
InChIInChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyUZLHHXZKHRNPOE-UHFFFAOYSA-N
MW578.46 g/mol
LogP5.53
Rot. Bonds5

About 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole

2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (PubChem CID 10793308) has the molecular formula C27H27IN6O and a molecular weight of 578.46 g/mol. Its IUPAC name is 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.

Molecular Properties

Compound Name2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
PubChem CID10793308
Molecular FormulaC27H27IN6O
Molecular Weight578.46 g/mol
Exact Mass578.13
IUPAC Name2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole
SMILESCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1I
InChIInChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyUZLHHXZKHRNPOE-UHFFFAOYSA-N
XLogP5.53
TPSA73.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.46
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The IUPAC name of 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole (CID 10793308) is 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole.
What is the SMILES notation for 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The canonical SMILES for 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is CCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1I.
What is the InChIKey of 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
The InChIKey is UZLHHXZKHRNPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27IN6O/c1-3-35-25-9-5-17(14-20(25)28)26-29-21-7-4-18(15-23(21)31-26)27-30-22-8-6-19(16-24(22)32-27)34-12-10-33(2)11-13-34/h4-9,14-16H,3,10-13H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole?
2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole has a molecular weight of 578.46 g/mol, XLogP of 5.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-3-iodophenyl)-6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazole is sourced from PubChem (CID 10793308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).