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

C25H20BrN3O — CID 58319598

IUPAC5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole
SMILESCOc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H20BrN3O/c1-15-3-5-16(6-4-15)23-24(17-7-10-19(30-2)11-8-17)29-25(28-23)21-14-27-22-12-9-18(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29)
InChIKeyBYPQFVPMBCUEAX-UHFFFAOYSA-N
MW458.36 g/mol
LogP6.97
Rot. Bonds4

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

5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole (PubChem CID 58319598) has the molecular formula C25H20BrN3O and a molecular weight of 458.36 g/mol. Its IUPAC name is 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole
PubChem CID58319598
Molecular FormulaC25H20BrN3O
Molecular Weight458.36 g/mol
Exact Mass457.08
IUPAC Name5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole
SMILESCOc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H20BrN3O/c1-15-3-5-16(6-4-15)23-24(17-7-10-19(30-2)11-8-17)29-25(28-23)21-14-27-22-12-9-18(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29)
InChIKeyBYPQFVPMBCUEAX-UHFFFAOYSA-N
XLogP6.97
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.36
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole?
The IUPAC name of 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole (CID 58319598) is 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole.
What is the SMILES notation for 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole?
The canonical SMILES for 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole is COc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole?
The InChIKey is BYPQFVPMBCUEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O/c1-15-3-5-16(6-4-15)23-24(17-7-10-19(30-2)11-8-17)29-25(28-23)21-14-27-22-12-9-18(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29).
What are the key properties of 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole?
5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole has a molecular weight of 458.36 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[4-(4-methoxyphenyl)-5-(4-methylphenyl)-1H-imidazol-2-yl]-1H-indole is sourced from PubChem (CID 58319598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).