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

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Related Compounds

2-(1,2-dimethylindol-5-yl)-6-methoxy-3H-isoindol-1-one
CID 42600648
6-methoxy-2-[2-(methoxymethyl)-1-methylindol-5-yl]-3H-isoindol-1-one
CID 59543279
6-methoxy-2-(1-propylindol-5-yl)-3H-isoindol-1-one
CID 42598216
6-methoxy-2-[1-(methoxymethyl)indol-5-yl]-3H-isoindol-1-one
CID 42598443
6-methoxy-2-(1-propan-2-ylindol-6-yl)-3H-isoindol-1-one
CID 42598672
2-(3-bromo-1-benzothiophen-5-yl)-6-methoxy-3H-isoindol-1-one
CID 59543233
6-(5-methoxy-3-oxo-1H-isoindol-2-yl)-3H-quinolin-2-one
CID 91118547
6-methoxy-2-(4-methylquinolin-6-yl)-3H-isoindol-1-one
CID 59543192
6-methoxy-2-(1-methylpyrrolo[2,3-c]pyridin-5-yl)-3H-isoindol-1-one
CID 42597486
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346
2-(iodomethyl)-6-methoxy-3H-isoindol-1-one
CID 70233754
6-chloro-2-(1,2-dimethylindol-6-yl)-3H-isoindol-1-one
CID 59543256

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).