(3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one

C14H9BrN2O — CID 22607543

IUPAC(3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C\c1ccccn1
InChIInChI=1S/C14H9BrN2O/c15-9-4-5-13-11(7-9)12(14(18)17-13)8-10-3-1-2-6-16-10/h1-8H,(H,17,18)/b12-8+
InChIKeyPEKXXQTUNQCFJQ-XYOKQWHBSA-N
MW301.14 g/mol
LogP3.34
Rot. Bonds1

About (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one

(3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one (PubChem CID 22607543) has the molecular formula C14H9BrN2O and a molecular weight of 301.14 g/mol. Its IUPAC name is (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
PubChem CID22607543
Molecular FormulaC14H9BrN2O
Molecular Weight301.14 g/mol
Exact Mass299.99
IUPAC Name(3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C\c1ccccn1
InChIInChI=1S/C14H9BrN2O/c15-9-4-5-13-11(7-9)12(14(18)17-13)8-10-3-1-2-6-16-10/h1-8H,(H,17,18)/b12-8+
InChIKeyPEKXXQTUNQCFJQ-XYOKQWHBSA-N
XLogP3.34
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one (CID 22607543) is (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=C\c1ccccn1.
What is the InChIKey of (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one?
The InChIKey is PEKXXQTUNQCFJQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H9BrN2O/c15-9-4-5-13-11(7-9)12(14(18)17-13)8-10-3-1-2-6-16-10/h1-8H,(H,17,18)/b12-8+.
What are the key properties of (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one?
(3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one has a molecular weight of 301.14 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-(pyridin-2-ylmethylidene)-1H-indol-2-one is sourced from PubChem (CID 22607543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).