5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole

C23H23BrN2O — CID 56659483

IUPAC5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole
SMILESBrc1ccc(C2(CCC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C23H23BrN2O/c24-19-7-5-18(6-8-19)23(12-9-17-10-15-27-16-11-17)21-4-2-1-3-20(21)22-25-13-14-26(22)23/h1-8,13-14,17H,9-12,15-16H2
InChIKeyXPRHNWSRKLFWHX-UHFFFAOYSA-N
MW423.35 g/mol
LogP5.62
Rot. Bonds4

About 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole

5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole (PubChem CID 56659483) has the molecular formula C23H23BrN2O and a molecular weight of 423.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole.

Molecular Properties

Compound Name5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole
PubChem CID56659483
Molecular FormulaC23H23BrN2O
Molecular Weight423.35 g/mol
Exact Mass422.10
IUPAC Name5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole
SMILESBrc1ccc(C2(CCC3CCOCC3)c3ccccc3-c3nccn32)cc1
InChIInChI=1S/C23H23BrN2O/c24-19-7-5-18(6-8-19)23(12-9-17-10-15-27-16-11-17)21-4-2-1-3-20(21)22-25-13-14-26(22)23/h1-8,13-14,17H,9-12,15-16H2
InChIKeyXPRHNWSRKLFWHX-UHFFFAOYSA-N
XLogP5.62
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.35
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole?
The IUPAC name of 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole (CID 56659483) is 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole.
What is the SMILES notation for 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole?
The canonical SMILES for 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole is Brc1ccc(C2(CCC3CCOCC3)c3ccccc3-c3nccn32)cc1.
What is the InChIKey of 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole?
The InChIKey is XPRHNWSRKLFWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O/c24-19-7-5-18(6-8-19)23(12-9-17-10-15-27-16-11-17)21-4-2-1-3-20(21)22-25-13-14-26(22)23/h1-8,13-14,17H,9-12,15-16H2.
What are the key properties of 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole?
5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole has a molecular weight of 423.35 g/mol, XLogP of 5.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-5-[2-(oxan-4-yl)ethyl]imidazo[2,1-a]isoindole is sourced from PubChem (CID 56659483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).