2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

C23H20N2O4 — CID 7275061

IUPAC2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H20N2O4/c1-15-7-8-16(2)25(15)18-11-9-17(10-12-18)23(28)29-14-13-24-21(26)19-5-3-4-6-20(19)22(24)27/h3-12H,13-14H2,1-2H3
InChIKeySWRMRHXIYKSUIN-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.55
Rot. Bonds5

About 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 7275061) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID7275061
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
SMILESCc1ccc(C)n1-c1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H20N2O4/c1-15-7-8-16(2)25(15)18-11-9-17(10-12-18)23(28)29-14-13-24-21(26)19-5-3-4-6-20(19)22(24)27/h3-12H,13-14H2,1-2H3
InChIKeySWRMRHXIYKSUIN-UHFFFAOYSA-N
XLogP3.55
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 2598527
2-(1,3-dioxoisoindol-2-yl)ethyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175518
2-(1,3-dioxoisoindol-2-yl)ethyl 4-propoxybenzoate
CID 7211840
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(ethylsulfamoyl)benzoate
CID 8568285
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(difluoromethoxy)benzoate
CID 2629528
2-(1,3-dioxoisoindol-2-yl)ethyl 2,3,4,5,6-pentamethylbenzoate
CID 7235473
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2-methylpropoxy)benzoate
CID 2680543
2-(1,3-dioxoisoindol-2-yl)ethyl 2-methylbenzoate
CID 2604663
2-(1,3-dioxoisoindol-2-yl)ethyl 3-fluoro-4-methoxybenzoate
CID 7991343
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(1,3-dithiolan-2-yl)benzoate
CID 7744408
3-(1,3-dioxoisoindol-2-yl)propyl 4-hydroxybenzoate
CID 31980780
2-(1,3-dioxoisoindol-2-yl)ethyl 3,5-difluorobenzoate
CID 4545184

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate (CID 7275061) is 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is Cc1ccc(C)n1-c1ccc(C(=O)OCCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is SWRMRHXIYKSUIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c1-15-7-8-16(2)25(15)18-11-9-17(10-12-18)23(28)29-14-13-24-21(26)19-5-3-4-6-20(19)22(24)27/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate?
2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 388.42 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)ethyl 4-(2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 7275061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).