3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

C20H17N3O5 — CID 22109797

IUPAC3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2C1=O
InChIInChI=1S/C20H17N3O5/c1-22-17(24)13-8-7-12(11-14(13)18(22)25)19(26)28-10-4-9-23-16-6-3-2-5-15(16)21-20(23)27/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,27)
InChIKeyGQTCOFYLHFYIHY-UHFFFAOYSA-N
MW379.37 g/mol
LogP1.80
Rot. Bonds5

About 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate

3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 22109797) has the molecular formula C20H17N3O5 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID22109797
Molecular FormulaC20H17N3O5
Molecular Weight379.37 g/mol
Exact Mass379.12
IUPAC Name3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate
SMILESCN1C(=O)c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2C1=O
InChIInChI=1S/C20H17N3O5/c1-22-17(24)13-8-7-12(11-14(13)18(22)25)19(26)28-10-4-9-23-16-6-3-2-5-15(16)21-20(23)27/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,27)
InChIKeyGQTCOFYLHFYIHY-UHFFFAOYSA-N
XLogP1.80
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate 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

3-(2-oxo-3H-benzimidazol-1-yl)propyl naphthalene-2-carboxylate
CID 47093977
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3,5-dimethylbenzoate
CID 16523706
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-hydroxybenzoate
CID 2685787
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-amino-4-chlorobenzoate
CID 16578169
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(hydroxymethyl)benzoate
CID 2686185
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-ethoxy-3-methoxybenzoate
CID 16516114
3-(2-oxo-3H-benzimidazol-1-yl)propyl 4-(4-acetyloxyphenyl)benzoate
CID 16526335
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-(dimethylsulfamoyl)benzoate
CID 2685845
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,4-dimethylbenzoate
CID 9107930
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2,3-dimethylbenzoate
CID 2685940
3-(2-oxo-3H-benzimidazol-1-yl)propyl 3-[ethyl(phenyl)sulfamoyl]-4-methylbenzoate
CID 16535085
3-(2-oxo-3H-benzimidazol-1-yl)propyl pyrazine-2-carboxylate
CID 2685861

Frequently Asked Questions

What is the IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate (CID 22109797) is 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is CN1C(=O)c2ccc(C(=O)OCCCn3c(=O)[nH]c4ccccc43)cc2C1=O.
What is the InChIKey of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is GQTCOFYLHFYIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O5/c1-22-17(24)13-8-7-12(11-14(13)18(22)25)19(26)28-10-4-9-23-16-6-3-2-5-15(16)21-20(23)27/h2-3,5-8,11H,4,9-10H2,1H3,(H,21,27).
What are the key properties of 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate?
3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 379.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxo-3H-benzimidazol-1-yl)propyl 2-methyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 22109797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).