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

C36H26BrN3O2 — CID 118604060

IUPAC3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(Br)cc2c1-c1nc(-c2ccc(Oc3ccccc3)cc2)c(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIInChI=1S/C36H26BrN3O2/c1-23-33(31-22-26(37)16-21-32(31)38-23)36-39-34(24-12-17-29(18-13-24)41-27-8-4-2-5-9-27)35(40-36)25-14-19-30(20-15-25)42-28-10-6-3-7-11-28/h2-22,38H,1H3,(H,39,40)
InChIKeyMZXVMMWNQHSFLU-UHFFFAOYSA-N
MW612.53 g/mol
LogP10.55
Rot. Bonds7

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

3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole (PubChem CID 118604060) has the molecular formula C36H26BrN3O2 and a molecular weight of 612.53 g/mol. Its IUPAC name is 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole.

Molecular Properties

Compound Name3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole
PubChem CID118604060
Molecular FormulaC36H26BrN3O2
Molecular Weight612.53 g/mol
Exact Mass611.12
IUPAC Name3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole
SMILESCc1[nH]c2ccc(Br)cc2c1-c1nc(-c2ccc(Oc3ccccc3)cc2)c(-c2ccc(Oc3ccccc3)cc2)[nH]1
InChIInChI=1S/C36H26BrN3O2/c1-23-33(31-22-26(37)16-21-32(31)38-23)36-39-34(24-12-17-29(18-13-24)41-27-8-4-2-5-9-27)35(40-36)25-14-19-30(20-15-25)42-28-10-6-3-7-11-28/h2-22,38H,1H3,(H,39,40)
InChIKeyMZXVMMWNQHSFLU-UHFFFAOYSA-N
XLogP10.55
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.53
LogP ≤ 510.55
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-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole?
The IUPAC name of 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole (CID 118604060) is 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole.
What is the SMILES notation for 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole?
The canonical SMILES for 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole is Cc1[nH]c2ccc(Br)cc2c1-c1nc(-c2ccc(Oc3ccccc3)cc2)c(-c2ccc(Oc3ccccc3)cc2)[nH]1.
What is the InChIKey of 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole?
The InChIKey is MZXVMMWNQHSFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BrN3O2/c1-23-33(31-22-26(37)16-21-32(31)38-23)36-39-34(24-12-17-29(18-13-24)41-27-8-4-2-5-9-27)35(40-36)25-14-19-30(20-15-25)42-28-10-6-3-7-11-28/h2-22,38H,1H3,(H,39,40).
What are the key properties of 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole?
3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole has a molecular weight of 612.53 g/mol, XLogP of 10.55, 7 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-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-2-methyl-1H-indole is sourced from PubChem (CID 118604060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).