1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one

C15H19BrN2O — CID 106884870

IUPAC1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H19BrN2O/c1-2-3-4-5-6-7-14(19)13-10-18-15-12(13)8-11(16)9-17-15/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyAOQIQRBRHVEYDJ-UHFFFAOYSA-N
MW323.23 g/mol
LogP4.87
Rot. Bonds7

About 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one

1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one (PubChem CID 106884870) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one
PubChem CID106884870
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one
SMILESCCCCCCCC(=O)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C15H19BrN2O/c1-2-3-4-5-6-7-14(19)13-10-18-15-12(13)8-11(16)9-17-15/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyAOQIQRBRHVEYDJ-UHFFFAOYSA-N
XLogP4.87
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one?
The IUPAC name of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one (CID 106884870) is 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one.
What is the SMILES notation for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one?
The canonical SMILES for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one is CCCCCCCC(=O)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one?
The InChIKey is AOQIQRBRHVEYDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c1-2-3-4-5-6-7-14(19)13-10-18-15-12(13)8-11(16)9-17-15/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one?
1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one has a molecular weight of 323.23 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)octan-1-one is sourced from PubChem (CID 106884870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).