2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C22H22N2O3 — CID 3000139

IUPAC2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-14-12-19(15(2)24(14)16-8-4-3-5-9-16)20(25)13-23-21(26)17-10-6-7-11-18(17)22(23)27/h3-9,12,17-18H,10-11,13H2,1-2H3
InChIKeyLOWWUGJFIKLJBS-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.23
Rot. Bonds4

About 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 3000139) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID3000139
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C22H22N2O3/c1-14-12-19(15(2)24(14)16-8-4-3-5-9-16)20(25)13-23-21(26)17-10-6-7-11-18(17)22(23)27/h3-9,12,17-18H,10-11,13H2,1-2H3
InChIKeyLOWWUGJFIKLJBS-UHFFFAOYSA-N
XLogP3.23
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-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-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 3000139) is 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is Cc1cc(C(=O)CN2C(=O)C3CC=CCC3C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LOWWUGJFIKLJBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-14-12-19(15(2)24(14)16-8-4-3-5-9-16)20(25)13-23-21(26)17-10-6-7-11-18(17)22(23)27/h3-9,12,17-18H,10-11,13H2,1-2H3.
What are the key properties of 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 362.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 3000139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).