1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one

C12H10N2O — CID 58217085

IUPAC1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
SMILESCCC#CC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H10N2O/c1-2-3-6-11(15)10-8-14-12-9(10)5-4-7-13-12/h4-5,7-8H,2H2,1H3,(H,13,14)
InChIKeyDDDHNSTYGBWHOP-UHFFFAOYSA-N
MW198.22 g/mol
LogP2.16
Rot. Bonds1

About 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one

1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one (PubChem CID 58217085) has the molecular formula C12H10N2O and a molecular weight of 198.22 g/mol. Its IUPAC name is 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one.

Molecular Properties

Compound Name1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
PubChem CID58217085
Molecular FormulaC12H10N2O
Molecular Weight198.22 g/mol
Exact Mass198.08
IUPAC Name1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
SMILESCCC#CC(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H10N2O/c1-2-3-6-11(15)10-8-14-12-9(10)5-4-7-13-12/h4-5,7-8H,2H2,1H3,(H,13,14)
InChIKeyDDDHNSTYGBWHOP-UHFFFAOYSA-N
XLogP2.16
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-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

2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
4-ethyl-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-amine;methane;pent-2-ynoyl chloride;1H-pyrrolo[2,3-b]pyridine;1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one;trichloroalumane
CID 158816347
pyridin-2-yl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506817
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
N,N-dimethyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide;1H-pyrrolo[2,3-b]pyridine-3-carboxylic acid
CID 161285453
2-(4-bromophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 43339354
N-(2-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474928
(2-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506825

Frequently Asked Questions

What is the IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one?
The IUPAC name of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one (CID 58217085) is 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one.
What is the SMILES notation for 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one?
The canonical SMILES for 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one is CCC#CC(=O)c1c[nH]c2ncccc12.
What is the InChIKey of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one?
The InChIKey is DDDHNSTYGBWHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O/c1-2-3-6-11(15)10-8-14-12-9(10)5-4-7-13-12/h4-5,7-8H,2H2,1H3,(H,13,14).
What are the key properties of 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one?
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one has a molecular weight of 198.22 g/mol, XLogP of 2.16, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one is sourced from PubChem (CID 58217085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).