1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

C14H17N3OS — CID 168670978

IUPAC1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1ccnc2[nH]ccc12
InChIInChI=1S/C14H17N3OS/c18-13-7-10(9-19)8-17(13)6-3-11-1-4-15-14-12(11)2-5-16-14/h1-2,4-5,10,19H,3,6-9H2,(H,15,16)
InChIKeyFNERFLXFPHZYEG-UHFFFAOYSA-N
MW275.38 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one

1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168670978) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168670978
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1CCc1ccnc2[nH]ccc12
InChIInChI=1S/C14H17N3OS/c18-13-7-10(9-19)8-17(13)6-3-11-1-4-15-14-12(11)2-5-16-14/h1-2,4-5,10,19H,3,6-9H2,(H,15,16)
InChIKeyFNERFLXFPHZYEG-UHFFFAOYSA-N
XLogP1.88
TPSA48.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]pyrrolidine-3-sulfonyl fluoride
CID 168714890
1-(2-isoquinolin-5-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670980
1-[2-(1H-indol-7-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670983
1-(2-naphthalen-1-ylethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671011
5-oxo-1-(1H-pyrrolo[2,3-b]pyridin-4-ylmethyl)pyrrolidine-3-sulfonyl fluoride
CID 168715026
1-[2-(2-chlorophenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670974
5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxamide
CID 168697287
1-[2-(pyridin-2-ylamino)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670940
methyl 5-oxo-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]pyrrolidine-3-carboxylate
CID 168694180
1-[2-(1H-indazol-5-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670961
1-[2-(4-propan-2-ylphenyl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669677
1-(1H-indol-7-ylmethyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671119

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168670978) is 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1CCc1ccnc2[nH]ccc12.
What is the InChIKey of 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is FNERFLXFPHZYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c18-13-7-10(9-19)8-17(13)6-3-11-1-4-15-14-12(11)2-5-16-14/h1-2,4-5,10,19H,3,6-9H2,(H,15,16).
What are the key properties of 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one?
1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 275.38 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168670978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).