2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione

C25H19BrN2O3 — CID 89499678

IUPAC2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C25H19BrN2O3/c26-18-10-11-20-17(13-18)14-27(23(20)29)19(12-16-6-2-1-3-7-16)15-28-24(30)21-8-4-5-9-22(21)25(28)31/h1-11,13,19H,12,14-15H2/t19-/m0/s1
InChIKeyGLJONAWIPLGPLM-IBGZPJMESA-N
MW475.34 g/mol
LogP4.31
Rot. Bonds5

About 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione

2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione (PubChem CID 89499678) has the molecular formula C25H19BrN2O3 and a molecular weight of 475.34 g/mol. Its IUPAC name is 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione
PubChem CID89499678
Molecular FormulaC25H19BrN2O3
Molecular Weight475.34 g/mol
Exact Mass474.06
IUPAC Name2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C[C@H](Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O
InChIInChI=1S/C25H19BrN2O3/c26-18-10-11-20-17(13-18)14-27(23(20)29)19(12-16-6-2-1-3-7-16)15-28-24(30)21-8-4-5-9-22(21)25(28)31/h1-11,13,19H,12,14-15H2/t19-/m0/s1
InChIKeyGLJONAWIPLGPLM-IBGZPJMESA-N
XLogP4.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione (CID 89499678) is 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C[C@H](Cc1ccccc1)N1Cc2cc(Br)ccc2C1=O.
What is the InChIKey of 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione?
The InChIKey is GLJONAWIPLGPLM-IBGZPJMESA-N. The full InChI is InChI=1S/C25H19BrN2O3/c26-18-10-11-20-17(13-18)14-27(23(20)29)19(12-16-6-2-1-3-7-16)15-28-24(30)21-8-4-5-9-22(21)25(28)31/h1-11,13,19H,12,14-15H2/t19-/m0/s1.
What are the key properties of 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione?
2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione has a molecular weight of 475.34 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 89499678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).