1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione

C20H19N3O4 — CID 123599027

IUPAC1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccco1
InChIInChI=1S/C20H19N3O4/c1-11(2)8-15(24)17-18(16-4-3-7-27-16)23(20(26)19(17)25)12-5-6-13-14(9-12)22-10-21-13/h3-7,9-11,17-18H,8H2,1-2H3,(H,21,22)
InChIKeyOZOXJNIQWXMOQN-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.04
Rot. Bonds5

About 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione

1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione (PubChem CID 123599027) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
PubChem CID123599027
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione
SMILESCC(C)CC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccco1
InChIInChI=1S/C20H19N3O4/c1-11(2)8-15(24)17-18(16-4-3-7-27-16)23(20(26)19(17)25)12-5-6-13-14(9-12)22-10-21-13/h3-7,9-11,17-18H,8H2,1-2H3,(H,21,22)
InChIKeyOZOXJNIQWXMOQN-UHFFFAOYSA-N
XLogP3.04
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(3H-benzimidazol-5-yl)-4-(3-methylbutanoyl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123215530
(2R)-1-(3H-benzimidazol-5-yl)-3-(2,2-dimethylpropanoyl)-2-(furan-2-yl)-4-hydroxy-2H-pyrrol-5-one
CID 129391658
1-(3H-benzimidazol-5-yl)-4-butanoyl-5-(1H-imidazol-5-yl)pyrrolidine-2,3-dione
CID 123225479
1-(3H-benzimidazol-5-yl)-4-hexanoyl-5-(3-methylphenyl)pyrrolidine-2,3-dione
CID 123494079
1-(3H-benzimidazol-5-yl)-5-ethyl-4-hexanoylpyrrolidine-2,3-dione
CID 123846046
1-(3H-benzimidazol-5-yl)-5-[5-(hydroxymethyl)furan-2-yl]-4-(thiophene-2-carbonyl)pyrrolidine-2,3-dione
CID 123231992
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
4-acetyl-1-(3H-benzimidazol-5-yl)-5-(1H-pyrazol-5-yl)pyrrolidine-2,3-dione
CID 123919281
1-(3H-benzimidazol-5-yl)-5-(2,3-difluorophenyl)-4-(2,2-dimethylpropanoyl)pyrrolidine-2,3-dione
CID 123226027
1-(3H-benzimidazol-5-yl)-5-(4,5-dimethylfuran-2-yl)-4-(4-hydroxyphenyl)pyrrolidine-2,3-dione
CID 123757557
1-(3H-benzimidazol-5-yl)-5-(2-chloro-3,6-difluorophenyl)-4-methylpyrrolidine-2,3-dione
CID 90950346
3H-benzimidazol-5-yl-[7-(furan-2-yl)-1,4-thiazepan-4-yl]methanone
CID 90632074

Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione (CID 123599027) is 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione is CC(C)CC(=O)C1C(=O)C(=O)N(c2ccc3nc[nH]c3c2)C1c1ccco1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione?
The InChIKey is OZOXJNIQWXMOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-11(2)8-15(24)17-18(16-4-3-7-27-16)23(20(26)19(17)25)12-5-6-13-14(9-12)22-10-21-13/h3-7,9-11,17-18H,8H2,1-2H3,(H,21,22).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione?
1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione has a molecular weight of 365.39 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-(furan-2-yl)-4-(3-methylbutanoyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 123599027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).