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

C25H20BrN3 — CID 46890791

IUPAC3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESCc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H20BrN3/c1-15-3-7-17(8-4-15)23-24(18-9-5-16(2)6-10-18)29-25(28-23)21-14-27-22-12-11-19(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29)
InChIKeyFEKIITSJHBPSFO-UHFFFAOYSA-N
MW442.36 g/mol
LogP7.27
Rot. Bonds3

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

3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (PubChem CID 46890791) has the molecular formula C25H20BrN3 and a molecular weight of 442.36 g/mol. Its IUPAC name is 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.

Molecular Properties

Compound Name3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
PubChem CID46890791
Molecular FormulaC25H20BrN3
Molecular Weight442.36 g/mol
Exact Mass441.08
IUPAC Name3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESCc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C25H20BrN3/c1-15-3-7-17(8-4-15)23-24(18-9-5-16(2)6-10-18)29-25(28-23)21-14-27-22-12-11-19(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29)
InChIKeyFEKIITSJHBPSFO-UHFFFAOYSA-N
XLogP7.27
TPSA44.47 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.36
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The IUPAC name of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (CID 46890791) is 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.
What is the SMILES notation for 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The canonical SMILES for 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is Cc1ccc(-c2nc(-c3c[nH]c4ccc(Br)cc34)[nH]c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The InChIKey is FEKIITSJHBPSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3/c1-15-3-7-17(8-4-15)23-24(18-9-5-16(2)6-10-18)29-25(28-23)21-14-27-22-12-11-19(26)13-20(21)22/h3-14,27H,1-2H3,(H,28,29).
What are the key properties of 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole has a molecular weight of 442.36 g/mol, XLogP of 7.27, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is sourced from PubChem (CID 46890791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).