1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one

C15H15N3O — CID 168501641

IUPAC1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C15H15N3O/c1-2-11-8-15(19)18(9-11)6-5-12-3-4-13-14(7-12)17-10-16-13/h1,3-4,7,10-11H,5-6,8-9H2,(H,16,17)
InChIKeySRAQWQUQDDFZJJ-UHFFFAOYSA-N
MW253.31 g/mol
LogP1.59
Rot. Bonds3

About 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one

1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one (PubChem CID 168501641) has the molecular formula C15H15N3O and a molecular weight of 253.31 g/mol. Its IUPAC name is 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
PubChem CID168501641
Molecular FormulaC15H15N3O
Molecular Weight253.31 g/mol
Exact Mass253.12
IUPAC Name1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(CCc2ccc3nc[nH]c3c2)C1
InChIInChI=1S/C15H15N3O/c1-2-11-8-15(19)18(9-11)6-5-12-3-4-13-14(7-12)17-10-16-13/h1,3-4,7,10-11H,5-6,8-9H2,(H,16,17)
InChIKeySRAQWQUQDDFZJJ-UHFFFAOYSA-N
XLogP1.59
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethynyl-1-(quinoxalin-6-ylmethyl)pyrrolidin-2-one
CID 168501821
4-ethynyl-1-[2-(1H-pyrrol-2-yl)ethyl]pyrrolidin-2-one
CID 168501682
6-(2-fluoroethyl)-1H-benzimidazole
CID 139795437
4-ethynyl-1-(1H-indazol-6-ylmethyl)pyrrolidin-2-one
CID 168501809
(3S)-N-(3H-benzimidazol-5-ylmethyl)-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 126431332
S-[1-(3H-benzimidazol-5-ylmethyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706151
1-[2-(2-chlorophenyl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501653
1-[2-(2,1,3-benzoxadiazol-4-yl)ethyl]-4-ethynylpyrrolidin-2-one
CID 168501691
10-(3H-benzimidazol-5-yl)decan-1-amine
CID 150986948
3-(3H-benzimidazol-5-yl)propanoic acid;hydrochloride
CID 132889297
4-(3H-benzimidazol-5-yl)butan-2-one
CID 82405049
4-ethynyl-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-one
CID 168500974

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one (CID 168501641) is 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(CCc2ccc3nc[nH]c3c2)C1.
What is the InChIKey of 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one?
The InChIKey is SRAQWQUQDDFZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O/c1-2-11-8-15(19)18(9-11)6-5-12-3-4-13-14(7-12)17-10-16-13/h1,3-4,7,10-11H,5-6,8-9H2,(H,16,17).
What are the key properties of 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one?
1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one has a molecular weight of 253.31 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3H-benzimidazol-5-yl)ethyl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168501641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).