3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole

C25H20BrN3O2 — CID 11167407

IUPAC3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESCOc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H20BrN3O2/c1-30-18-8-3-15(4-9-18)23-24(16-5-10-19(31-2)11-6-16)29-25(28-23)21-14-27-22-12-7-17(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29)
InChIKeyACQQAJGSJJVOHS-UHFFFAOYSA-N
MW474.36 g/mol
LogP6.67
Rot. Bonds5

About 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole

3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (PubChem CID 11167407) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.

Molecular Properties

Compound Name3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
PubChem CID11167407
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC Name3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESCOc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C25H20BrN3O2/c1-30-18-8-3-15(4-9-18)23-24(16-5-10-19(31-2)11-6-16)29-25(28-23)21-14-27-22-12-7-17(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29)
InChIKeyACQQAJGSJJVOHS-UHFFFAOYSA-N
XLogP6.67
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The IUPAC name of 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (CID 11167407) is 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.
What is the SMILES notation for 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The canonical SMILES for 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is COc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The InChIKey is ACQQAJGSJJVOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-30-18-8-3-15(4-9-18)23-24(16-5-10-19(31-2)11-6-16)29-25(28-23)21-14-27-22-12-7-17(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29).
What are the key properties of 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole has a molecular weight of 474.36 g/mol, XLogP of 6.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4-methoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is sourced from PubChem (CID 11167407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).