2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid

C15H17N3O3 — CID 115933454

IUPAC2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CC1CCC(=O)N1
InChIInChI=1S/C15H17N3O3/c1-2-12-17-11-5-3-4-10(15(20)21)14(11)18(12)8-9-6-7-13(19)16-9/h3-5,9H,2,6-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyQIMKMECSCTZFQH-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.58
Rot. Bonds4

About 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid

2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid (PubChem CID 115933454) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
PubChem CID115933454
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC Name2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid
SMILESCCc1nc2cccc(C(=O)O)c2n1CC1CCC(=O)N1
InChIInChI=1S/C15H17N3O3/c1-2-12-17-11-5-3-4-10(15(20)21)14(11)18(12)8-9-6-7-13(19)16-9/h3-5,9H,2,6-8H2,1H3,(H,16,19)(H,20,21)
InChIKeyQIMKMECSCTZFQH-UHFFFAOYSA-N
XLogP1.58
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid (CID 115933454) is 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid is CCc1nc2cccc(C(=O)O)c2n1CC1CCC(=O)N1.
What is the InChIKey of 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid?
The InChIKey is QIMKMECSCTZFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-2-12-17-11-5-3-4-10(15(20)21)14(11)18(12)8-9-6-7-13(19)16-9/h3-5,9H,2,6-8H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid?
2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid has a molecular weight of 287.32 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[(5-oxopyrrolidin-2-yl)methyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 115933454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).