4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one

C17H16N2O — CID 11594145

IUPAC4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one
SMILESCC(=O)CC(c1ccccc1)c1c[nH]c2ncccc12
InChIInChI=1S/C17H16N2O/c1-12(20)10-15(13-6-3-2-4-7-13)16-11-19-17-14(16)8-5-9-18-17/h2-9,11,15H,10H2,1H3,(H,18,19)
InChIKeyXWJSARKVWOHUFH-UHFFFAOYSA-N
MW264.33 g/mol
LogP3.67
Rot. Bonds4

About 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one

4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one (PubChem CID 11594145) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one.

Molecular Properties

Compound Name4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one
PubChem CID11594145
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one
SMILESCC(=O)CC(c1ccccc1)c1c[nH]c2ncccc12
InChIInChI=1S/C17H16N2O/c1-12(20)10-15(13-6-3-2-4-7-13)16-11-19-17-14(16)8-5-9-18-17/h2-9,11,15H,10H2,1H3,(H,18,19)
InChIKeyXWJSARKVWOHUFH-UHFFFAOYSA-N
XLogP3.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-3-phenyl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine
CID 16725756
N-methyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-1-amine
CID 46178830
N-methyl-4-oxo-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)butanamide
CID 143801841
ethyl 2,3-dihydroxy-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoate
CID 171866265
1-amino-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)propan-2-ol
CID 55271278
(2S)-2-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethylamino]propan-1-ol
CID 103789032
(1R)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-1-amine
CID 131140420
N-[1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethyl]propan-1-amine
CID 115704290
phenyl(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 10998603
3-(1H-indol-3-yl)-3-phenyl-N-propylpropanamide
CID 3394392
1-(1H-pyrrolo[2,3-b]pyridin-3-yl)butane-1,2,4-triol
CID 171872464
bis(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 151992527

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one?
The IUPAC name of 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one (CID 11594145) is 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one.
What is the SMILES notation for 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one?
The canonical SMILES for 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one is CC(=O)CC(c1ccccc1)c1c[nH]c2ncccc12.
What is the InChIKey of 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one?
The InChIKey is XWJSARKVWOHUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O/c1-12(20)10-15(13-6-3-2-4-7-13)16-11-19-17-14(16)8-5-9-18-17/h2-9,11,15H,10H2,1H3,(H,18,19).
What are the key properties of 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one?
4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one has a molecular weight of 264.33 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)butan-2-one is sourced from PubChem (CID 11594145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).