1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone

C21H16N2O — CID 45267446

IUPAC1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C21H16N2O/c1-14(24)15-7-9-17(10-8-15)20-13-23-21-19(20)11-18(12-22-21)16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23)
InChIKeyUASLZUHZQHHBGM-UHFFFAOYSA-N
MW312.37 g/mol
LogP5.10
Rot. Bonds3

About 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone

1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone (PubChem CID 45267446) has the molecular formula C21H16N2O and a molecular weight of 312.37 g/mol. Its IUPAC name is 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone
PubChem CID45267446
Molecular FormulaC21H16N2O
Molecular Weight312.37 g/mol
Exact Mass312.13
IUPAC Name1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C21H16N2O/c1-14(24)15-7-9-17(10-8-15)20-13-23-21-19(20)11-18(12-22-21)16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23)
InChIKeyUASLZUHZQHHBGM-UHFFFAOYSA-N
XLogP5.10
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.37
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone (CID 45267446) is 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone is CC(=O)c1ccc(-c2c[nH]c3ncc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone?
The InChIKey is UASLZUHZQHHBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O/c1-14(24)15-7-9-17(10-8-15)20-13-23-21-19(20)11-18(12-22-21)16-5-3-2-4-6-16/h2-13H,1H3,(H,22,23).
What are the key properties of 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone?
1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone has a molecular weight of 312.37 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]ethanone is sourced from PubChem (CID 45267446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).