5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

C21H19BrClN3O3 — CID 60557484

IUPAC5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19BrClN3O3/c22-14-1-6-17-18(13-14)21(29)26(20(17)28)8-7-19(27)25-11-9-24(10-12-25)16-4-2-15(23)3-5-16/h1-6,13H,7-12H2
InChIKeyDFVWZHOMCHLTJM-UHFFFAOYSA-N
MW476.76 g/mol
LogP3.44
Rot. Bonds4

About 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione

5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (PubChem CID 60557484) has the molecular formula C21H19BrClN3O3 and a molecular weight of 476.76 g/mol. Its IUPAC name is 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
PubChem CID60557484
Molecular FormulaC21H19BrClN3O3
Molecular Weight476.76 g/mol
Exact Mass475.03
IUPAC Name5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
SMILESO=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C21H19BrClN3O3/c22-14-1-6-17-18(13-14)21(29)26(20(17)28)8-7-19(27)25-11-9-24(10-12-25)16-4-2-15(23)3-5-16/h1-6,13H,7-12H2
InChIKeyDFVWZHOMCHLTJM-UHFFFAOYSA-N
XLogP3.44
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.76
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 10046381
5-bromo-2-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 25398344
5-bromo-2-[3-[4-(4-methylpentanoyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55922516
5-bromo-2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110839302
5-bromo-2-[4-[4-(3-methylphenyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 25398346
5-bromo-2-[3-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 27841813
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
4-[3-(5-chloro-1,3-dioxoisoindol-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 113202269
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 2302169
5-bromo-2-[3-[4-(cyclohexylmethyl)-1,4-diazepan-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 55955198
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446
4-[[4-[3-(5-bromo-1,3-dioxoisoindol-2-yl)propanoyl]-1,4-diazepan-1-yl]methyl]benzonitrile
CID 55461451

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione (CID 60557484) is 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is O=C(CCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
The InChIKey is DFVWZHOMCHLTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O3/c22-14-1-6-17-18(13-14)21(29)26(20(17)28)8-7-19(27)25-11-9-24(10-12-25)16-4-2-15(23)3-5-16/h1-6,13H,7-12H2.
What are the key properties of 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione?
5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione has a molecular weight of 476.76 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione is sourced from PubChem (CID 60557484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).