1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one

C19H14Br4N4O — CID 151661329

IUPAC1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one
SMILESO=C(C(CBr)c1c[nH]c2ncc(Br)cc12)C(CBr)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C19H14Br4N4O/c20-3-13(15-7-26-18-11(15)1-9(22)5-24-18)17(28)14(4-21)16-8-27-19-12(16)2-10(23)6-25-19/h1-2,5-8,13-14H,3-4H2,(H,24,26)(H,25,27)
InChIKeyQWPHHBORXWIURN-UHFFFAOYSA-N
MW633.96 g/mol
LogP6.19
Rot. Bonds6

About 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one

1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one (PubChem CID 151661329) has the molecular formula C19H14Br4N4O and a molecular weight of 633.96 g/mol. Its IUPAC name is 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one.

Molecular Properties

Compound Name1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one
PubChem CID151661329
Molecular FormulaC19H14Br4N4O
Molecular Weight633.96 g/mol
Exact Mass629.79
IUPAC Name1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one
SMILESO=C(C(CBr)c1c[nH]c2ncc(Br)cc12)C(CBr)c1c[nH]c2ncc(Br)cc12
InChIInChI=1S/C19H14Br4N4O/c20-3-13(15-7-26-18-11(15)1-9(22)5-24-18)17(28)14(4-21)16-8-27-19-12(16)2-10(23)6-25-19/h1-2,5-8,13-14H,3-4H2,(H,24,26)(H,25,27)
InChIKeyQWPHHBORXWIURN-UHFFFAOYSA-N
XLogP6.19
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.96
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one?
The IUPAC name of 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one (CID 151661329) is 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one.
What is the SMILES notation for 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one?
The canonical SMILES for 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one is O=C(C(CBr)c1c[nH]c2ncc(Br)cc12)C(CBr)c1c[nH]c2ncc(Br)cc12.
What is the InChIKey of 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one?
The InChIKey is QWPHHBORXWIURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Br4N4O/c20-3-13(15-7-26-18-11(15)1-9(22)5-24-18)17(28)14(4-21)16-8-27-19-12(16)2-10(23)6-25-19/h1-2,5-8,13-14H,3-4H2,(H,24,26)(H,25,27).
What are the key properties of 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one?
1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one has a molecular weight of 633.96 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dibromo-2,4-bis(5-bromo-1H-pyrrolo[2,3-b]pyridin-3-yl)pentan-3-one is sourced from PubChem (CID 151661329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).