2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one

C13H16N2O — CID 62678587

IUPAC2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C13H16N2O/c1-4-13(2,3)11(16)10-8-15-12-9(10)6-5-7-14-12/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyUTKUVKFXSKDPPI-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.18
Rot. Bonds3

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

2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one (PubChem CID 62678587) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
PubChem CID62678587
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one
SMILESCCC(C)(C)C(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C13H16N2O/c1-4-13(2,3)11(16)10-8-15-12-9(10)6-5-7-14-12/h5-8H,4H2,1-3H3,(H,14,15)
InChIKeyUTKUVKFXSKDPPI-UHFFFAOYSA-N
XLogP3.18
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 43161303
2,2,3,3,3-pentafluoro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-one
CID 114037995
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527
N-propyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474919
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)pent-2-yn-1-one
CID 58217085
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
N-(2-hydroxypropyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110474928
(2-chlorophenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339358

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
The IUPAC name of 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one (CID 62678587) is 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one is CCC(C)(C)C(=O)c1c[nH]c2ncccc12.
What is the InChIKey of 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
The InChIKey is UTKUVKFXSKDPPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-4-13(2,3)11(16)10-8-15-12-9(10)6-5-7-14-12/h5-8H,4H2,1-3H3,(H,14,15).
What are the key properties of 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one?
2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one has a molecular weight of 216.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-one is sourced from PubChem (CID 62678587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).