5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one

C18H17N3O3 — CID 42597249

IUPAC5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc3c(c1)n(C)c(=O)n3C)C2
InChIInChI=1S/C18H17N3O3/c1-19-15-7-5-12(8-16(15)20(2)18(19)23)21-10-11-4-6-13(24-3)9-14(11)17(21)22/h4-9H,10H2,1-3H3
InChIKeyLJXJUTUAXDUHLJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.05
Rot. Bonds2

About 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one

5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one (PubChem CID 42597249) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one
PubChem CID42597249
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one
SMILESCOc1ccc2c(c1)C(=O)N(c1ccc3c(c1)n(C)c(=O)n3C)C2
InChIInChI=1S/C18H17N3O3/c1-19-15-7-5-12(8-16(15)20(2)18(19)23)21-10-11-4-6-13(24-3)9-14(11)17(21)22/h4-9H,10H2,1-3H3
InChIKeyLJXJUTUAXDUHLJ-UHFFFAOYSA-N
XLogP2.05
TPSA56.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one 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 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one (CID 42597249) is 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one is COc1ccc2c(c1)C(=O)N(c1ccc3c(c1)n(C)c(=O)n3C)C2.
What is the InChIKey of 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one?
The InChIKey is LJXJUTUAXDUHLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-19-15-7-5-12(8-16(15)20(2)18(19)23)21-10-11-4-6-13(24-3)9-14(11)17(21)22/h4-9H,10H2,1-3H3.
What are the key properties of 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one?
5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one has a molecular weight of 323.35 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methoxy-3-oxo-1H-isoindol-2-yl)-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 42597249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).