2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione

C22H23BrN2O3 — CID 59187249

IUPAC2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C22H23BrN2O3/c23-19-15-16(7-8-20(19)28-14-13-24-10-3-4-11-24)9-12-25-21(26)17-5-1-2-6-18(17)22(25)27/h1-2,5-8,15H,3-4,9-14H2
InChIKeyKIXHXMJQMMAXAE-UHFFFAOYSA-N
MW443.34 g/mol
LogP3.76
Rot. Bonds7

About 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione

2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione (PubChem CID 59187249) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione
PubChem CID59187249
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCc1ccc(OCCN2CCCC2)c(Br)c1
InChIInChI=1S/C22H23BrN2O3/c23-19-15-16(7-8-20(19)28-14-13-24-10-3-4-11-24)9-12-25-21(26)17-5-1-2-6-18(17)22(25)27/h1-2,5-8,15H,3-4,9-14H2
InChIKeyKIXHXMJQMMAXAE-UHFFFAOYSA-N
XLogP3.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione (CID 59187249) is 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCc1ccc(OCCN2CCCC2)c(Br)c1.
What is the InChIKey of 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione?
The InChIKey is KIXHXMJQMMAXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c23-19-15-16(7-8-20(19)28-14-13-24-10-3-4-11-24)9-12-25-21(26)17-5-1-2-6-18(17)22(25)27/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione?
2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione has a molecular weight of 443.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 59187249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).