2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

C9H7ClN2O — CID 12778217

IUPAC2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CCl)c1c[nH]c2ncccc12
InChIInChI=1S/C9H7ClN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
InChIKeyRGALXXOVJMEHOD-UHFFFAOYSA-N
MW194.62 g/mol
LogP1.98
Rot. Bonds2

About 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone

2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (PubChem CID 12778217) has the molecular formula C9H7ClN2O and a molecular weight of 194.62 g/mol. Its IUPAC name is 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
PubChem CID12778217
Molecular FormulaC9H7ClN2O
Molecular Weight194.62 g/mol
Exact Mass194.02
IUPAC Name2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
SMILESO=C(CCl)c1c[nH]c2ncccc12
InChIInChI=1S/C9H7ClN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12)
InChIKeyRGALXXOVJMEHOD-UHFFFAOYSA-N
XLogP1.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.62
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
2-(3,4-dichlorophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 63045615
2-(4-bromophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 43339354
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
(2-chlorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339358
(2-chloro-3-pyridinyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 59506825
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
CID 58217085
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
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
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
CID 62678587
3-(2,2-difluoroethoxy)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 103206511

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The IUPAC name of 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone (CID 12778217) is 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The canonical SMILES for 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is O=C(CCl)c1c[nH]c2ncccc12.
What is the InChIKey of 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
The InChIKey is RGALXXOVJMEHOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O/c10-4-8(13)7-5-12-9-6(7)2-1-3-11-9/h1-3,5H,4H2,(H,11,12).
What are the key properties of 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone?
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone has a molecular weight of 194.62 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone is sourced from PubChem (CID 12778217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).