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

C35H24BrN3O2 — CID 10438518

IUPAC3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESBrc1ccc2[nH]cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccc(Oc5ccccc5)cc4)[nH]3)c2c1
InChIInChI=1S/C35H24BrN3O2/c36-25-15-20-32-30(21-25)31(22-37-32)35-38-33(23-11-16-28(17-12-23)40-26-7-3-1-4-8-26)34(39-35)24-13-18-29(19-14-24)41-27-9-5-2-6-10-27/h1-22,37H,(H,38,39)
InChIKeyPDYIQRHNRAILME-UHFFFAOYSA-N
MW598.50 g/mol
LogP10.24
Rot. Bonds7

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

3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (PubChem CID 10438518) has the molecular formula C35H24BrN3O2 and a molecular weight of 598.50 g/mol. Its IUPAC name is 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.

Molecular Properties

Compound Name3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
PubChem CID10438518
Molecular FormulaC35H24BrN3O2
Molecular Weight598.50 g/mol
Exact Mass597.11
IUPAC Name3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole
SMILESBrc1ccc2[nH]cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccc(Oc5ccccc5)cc4)[nH]3)c2c1
InChIInChI=1S/C35H24BrN3O2/c36-25-15-20-32-30(21-25)31(22-37-32)35-38-33(23-11-16-28(17-12-23)40-26-7-3-1-4-8-26)34(39-35)24-13-18-29(19-14-24)41-27-9-5-2-6-10-27/h1-22,37H,(H,38,39)
InChIKeyPDYIQRHNRAILME-UHFFFAOYSA-N
XLogP10.24
TPSA62.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.50
LogP ≤ 510.24
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-1H-indole?
The IUPAC name of 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole (CID 10438518) is 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole.
What is the SMILES notation for 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The canonical SMILES for 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole is Brc1ccc2[nH]cc(-c3nc(-c4ccc(Oc5ccccc5)cc4)c(-c4ccc(Oc5ccccc5)cc4)[nH]3)c2c1.
What is the InChIKey of 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
The InChIKey is PDYIQRHNRAILME-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BrN3O2/c36-25-15-20-32-30(21-25)31(22-37-32)35-38-33(23-11-16-28(17-12-23)40-26-7-3-1-4-8-26)34(39-35)24-13-18-29(19-14-24)41-27-9-5-2-6-10-27/h1-22,37H,(H,38,39).
What are the key properties of 3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole?
3-[4,5-bis(4-phenoxyphenyl)-1H-imidazol-2-yl]-5-bromo-1H-indole has a molecular weight of 598.50 g/mol, XLogP of 10.24, 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-1H-indole is sourced from PubChem (CID 10438518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).