(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile

C15H8BrN3O — CID 6257650

IUPAC(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile
SMILESN#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1
InChIInChI=1S/C15H8BrN3O/c16-9-4-5-13-10(7-9)14(15(20)19-13)11(8-17)12-3-1-2-6-18-12/h1-7H,(H,19,20)/b14-11-
InChIKeyGUVYOPZXHYTYOY-KAMYIIQDSA-N
MW326.15 g/mol
LogP3.23
Rot. Bonds1

About (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile

(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile (PubChem CID 6257650) has the molecular formula C15H8BrN3O and a molecular weight of 326.15 g/mol. Its IUPAC name is (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile.

Molecular Properties

Compound Name(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile
PubChem CID6257650
Molecular FormulaC15H8BrN3O
Molecular Weight326.15 g/mol
Exact Mass324.99
IUPAC Name(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile
SMILESN#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1
InChIInChI=1S/C15H8BrN3O/c16-9-4-5-13-10(7-9)14(15(20)19-13)11(8-17)12-3-1-2-6-18-12/h1-7H,(H,19,20)/b14-11-
InChIKeyGUVYOPZXHYTYOY-KAMYIIQDSA-N
XLogP3.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.15
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile?
The IUPAC name of (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile (CID 6257650) is (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile.
What is the SMILES notation for (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile?
The canonical SMILES for (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile is N#C/C(=C1/C(=O)Nc2ccc(Br)cc21)c1ccccn1.
What is the InChIKey of (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile?
The InChIKey is GUVYOPZXHYTYOY-KAMYIIQDSA-N. The full InChI is InChI=1S/C15H8BrN3O/c16-9-4-5-13-10(7-9)14(15(20)19-13)11(8-17)12-3-1-2-6-18-12/h1-7H,(H,19,20)/b14-11-.
What are the key properties of (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile?
(2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile has a molecular weight of 326.15 g/mol, XLogP of 3.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(5-bromo-2-oxo-1H-indol-3-ylidene)-2-pyridin-2-ylacetonitrile is sourced from PubChem (CID 6257650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).