1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione

C18H17N3O3 — CID 99996532

IUPAC1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
SMILESCc1ccc2nc([C@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1
InChIInChI=1S/C18H17N3O3/c1-11-6-7-12-13(10-11)20-17(19-12)14-4-2-8-21(14)18(23)16(22)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyZPOHTGPSFBKJDG-CQSZACIVSA-N
MW323.35 g/mol
LogP3.01
Rot. Bonds3

About 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione

1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione (PubChem CID 99996532) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
PubChem CID99996532
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
SMILESCc1ccc2nc([C@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1
InChIInChI=1S/C18H17N3O3/c1-11-6-7-12-13(10-11)20-17(19-12)14-4-2-8-21(14)18(23)16(22)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,20)/t14-/m1/s1
InChIKeyZPOHTGPSFBKJDG-CQSZACIVSA-N
XLogP3.01
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

furan-2-yl-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]methanone
CID 647639
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CID 95871688
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 122065924
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70710523
[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124628586
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
3-(3,5-dimethoxyphenyl)-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 48997627
2-(6-methyl-1H-benzimidazol-2-yl)-N-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboxamide
CID 139000386
1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-[methyl(pyridin-3-ylmethyl)amino]ethanone
CID 70782189

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione (CID 99996532) is 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione is Cc1ccc2nc([C@H]3CCCN3C(=O)C(=O)c3ccco3)[nH]c2c1.
What is the InChIKey of 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione?
The InChIKey is ZPOHTGPSFBKJDG-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-6-7-12-13(10-11)20-17(19-12)14-4-2-8-21(14)18(23)16(22)15-5-3-9-24-15/h3,5-7,9-10,14H,2,4,8H2,1H3,(H,19,20)/t14-/m1/s1.
What are the key properties of 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione?
1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione has a molecular weight of 323.35 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione is sourced from PubChem (CID 99996532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).