2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

C27H26BrN3O2 — CID 85469753

IUPAC2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C27H26BrN3O2/c28-22-9-11-23(12-10-22)30-17-15-29(16-18-30)14-13-20-5-7-21(8-6-20)19-31-26(32)24-3-1-2-4-25(24)27(31)33/h1-12H,13-19H2
InChIKeyQTCOOXCCPGHCLB-UHFFFAOYSA-N
MW504.43 g/mol
LogP4.61
Rot. Bonds6

About 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione

2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (PubChem CID 85469753) has the molecular formula C27H26BrN3O2 and a molecular weight of 504.43 g/mol. Its IUPAC name is 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
PubChem CID85469753
Molecular FormulaC27H26BrN3O2
Molecular Weight504.43 g/mol
Exact Mass503.12
IUPAC Name2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C27H26BrN3O2/c28-22-9-11-23(12-10-22)30-17-15-29(16-18-30)14-13-20-5-7-21(8-6-20)19-31-26(32)24-3-1-2-4-25(24)27(31)33/h1-12H,13-19H2
InChIKeyQTCOOXCCPGHCLB-UHFFFAOYSA-N
XLogP4.61
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione (CID 85469753) is 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is QTCOOXCCPGHCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26BrN3O2/c28-22-9-11-23(12-10-22)30-17-15-29(16-18-30)14-13-20-5-7-21(8-6-20)19-31-26(32)24-3-1-2-4-25(24)27(31)33/h1-12H,13-19H2.
What are the key properties of 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 504.43 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-(4-bromophenyl)piperazin-1-yl]ethyl]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 85469753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).