2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one

C23H19N3O3 — CID 58229235

IUPAC2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(C2c3ccccc3C(=O)N2c2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C23H19N3O3/c1-28-20-10-7-14(11-21(20)29-2)22-16-5-3-4-6-17(16)23(27)26(22)15-8-9-18-19(12-15)25-13-24-18/h3-13,22H,1-2H3,(H,24,25)
InChIKeyICKMOIBSQQCIKY-UHFFFAOYSA-N
MW385.42 g/mol
LogP4.33
Rot. Bonds4

About 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one

2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one (PubChem CID 58229235) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
PubChem CID58229235
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC Name2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one
SMILESCOc1ccc(C2c3ccccc3C(=O)N2c2ccc3nc[nH]c3c2)cc1OC
InChIInChI=1S/C23H19N3O3/c1-28-20-10-7-14(11-21(20)29-2)22-16-5-3-4-6-17(16)23(27)26(22)15-8-9-18-19(12-15)25-13-24-18/h3-13,22H,1-2H3,(H,24,25)
InChIKeyICKMOIBSQQCIKY-UHFFFAOYSA-N
XLogP4.33
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-(3,4-dimethoxyphenyl)-2-imidazo[1,2-a]pyridin-7-yl-3H-isoindol-1-one
CID 58229083
3-(3,4-dimethoxyphenyl)-2-(3-methylimidazo[1,2-a]pyridin-7-yl)-3H-isoindol-1-one
CID 67117357
1-(3H-benzimidazol-5-yl)-5-(3-hydroxy-4-methoxyphenyl)-2-sulfanylideneimidazolidin-4-one
CID 46181495
1-(3H-benzimidazol-5-yl)-2-(5-bromo-2-fluorophenyl)-4-methoxy-3-methyl-2H-pyrrol-5-one
CID 53379985
(4R)-1-(3H-benzimidazol-5-yl)-4-phenylazetidin-2-one
CID 138503619
2-(3-cyclopentyloxy-4-methoxyphenyl)-3-methoxy-3H-isoindol-1-one
CID 57240400
(5R)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]-1-phenylpyrrolidine-2,3-dione
CID 1108822
3-(3,4-dimethoxyphenyl)-2-phenyl-3,4-dihydroisoquinolin-1-one
CID 176893532
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-hydroxy-3H-isoindol-1-one
CID 57249849
(4E,5S)-5-(3,4-dimethoxyphenyl)-1-(4-hydroxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 5442046
2-(3-cyclohexyloxy-4-methoxyphenyl)-3-(cyclopropylmethyl)-3H-isoindol-1-one
CID 57088865
(5R)-1-(4-chlorophenyl)-5-(3,4-dimethoxyphenyl)-4-[hydroxy(phenyl)methylidene]pyrrolidine-2,3-dione
CID 1372232

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one (CID 58229235) is 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one is COc1ccc(C2c3ccccc3C(=O)N2c2ccc3nc[nH]c3c2)cc1OC.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
The InChIKey is ICKMOIBSQQCIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O3/c1-28-20-10-7-14(11-21(20)29-2)22-16-5-3-4-6-17(16)23(27)26(22)15-8-9-18-19(12-15)25-13-24-18/h3-13,22H,1-2H3,(H,24,25).
What are the key properties of 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one?
2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one has a molecular weight of 385.42 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-3-(3,4-dimethoxyphenyl)-3H-isoindol-1-one is sourced from PubChem (CID 58229235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).