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

C31H24BrN3O — CID 118602054

IUPAC5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole
SMILESCc1ccc(-c2[nH]c(-c3c(C)[nH]c4ccc(Br)cc34)nc2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H24BrN3O/c1-19-8-10-21(11-9-19)29-30(22-12-15-25(16-13-22)36-24-6-4-3-5-7-24)35-31(34-29)28-20(2)33-27-17-14-23(32)18-26(27)28/h3-18,33H,1-2H3,(H,34,35)
InChIKeyUOJRIGOIYKLJJT-UHFFFAOYSA-N
MW534.46 g/mol
LogP9.06
Rot. Bonds5

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

5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole (PubChem CID 118602054) has the molecular formula C31H24BrN3O and a molecular weight of 534.46 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole
PubChem CID118602054
Molecular FormulaC31H24BrN3O
Molecular Weight534.46 g/mol
Exact Mass533.11
IUPAC Name5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole
SMILESCc1ccc(-c2[nH]c(-c3c(C)[nH]c4ccc(Br)cc34)nc2-c2ccc(Oc3ccccc3)cc2)cc1
InChIInChI=1S/C31H24BrN3O/c1-19-8-10-21(11-9-19)29-30(22-12-15-25(16-13-22)36-24-6-4-3-5-7-24)35-31(34-29)28-20(2)33-27-17-14-23(32)18-26(27)28/h3-18,33H,1-2H3,(H,34,35)
InChIKeyUOJRIGOIYKLJJT-UHFFFAOYSA-N
XLogP9.06
TPSA53.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.46
LogP ≤ 59.06
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-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole?
The IUPAC name of 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole (CID 118602054) is 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole.
What is the SMILES notation for 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole?
The canonical SMILES for 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole is Cc1ccc(-c2[nH]c(-c3c(C)[nH]c4ccc(Br)cc34)nc2-c2ccc(Oc3ccccc3)cc2)cc1.
What is the InChIKey of 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole?
The InChIKey is UOJRIGOIYKLJJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24BrN3O/c1-19-8-10-21(11-9-19)29-30(22-12-15-25(16-13-22)36-24-6-4-3-5-7-24)35-31(34-29)28-20(2)33-27-17-14-23(32)18-26(27)28/h3-18,33H,1-2H3,(H,34,35).
What are the key properties of 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole?
5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole has a molecular weight of 534.46 g/mol, XLogP of 9.06, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[5-(4-methylphenyl)-4-(4-phenoxyphenyl)-1H-imidazol-2-yl]-1H-indole is sourced from PubChem (CID 118602054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).