(E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one

C15H9BrN2O2 — CID 54585693

IUPAC(3E)-7-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one
SMILESC1=CC\2=C(C(=C1)Br)NC(=O)/C2=C/C(=O)C3=CN=CC=C3
InChIInChI=1S/C15H9BrN2O2/c16-12-5-1-4-10-11(15(20)18-14(10)12)7-13(19)9-3-2-6-17-8-9/h1-8H,(H,18,20)/b11-7+
InChIKeyOWPAVLUZKPJKLG-YRNVUSSQSA-N
MW329.15 g/mol
LogP2.00
Rot. Bonds2

About (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one

(E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one (PubChem CID 54585693) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is (3E)-7-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one
PubChem CID54585693
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name(3E)-7-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one
SMILESC1=CC\2=C(C(=C1)Br)NC(=O)/C2=C/C(=O)C3=CN=CC=C3
InChIInChI=1S/C15H9BrN2O2/c16-12-5-1-4-10-11(15(20)18-14(10)12)7-13(19)9-3-2-6-17-8-9/h1-8H,(H,18,20)/b11-7+
InChIKeyOWPAVLUZKPJKLG-YRNVUSSQSA-N
XLogP2.00
TPSA59.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity449

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 5331100
CID 5331100
CID 73807
CID 73807
CID 3237444
CID 3237444
CID 6257650
CID 6257650
CID 44448824
CID 44448824
CID 49788635
CID 49788635
CID 54581837
CID 54581837
CID 54583771
CID 54583771
CID 54584759
CID 54584759
CID 54586646
CID 54586646
CID 8035385
CID 8035385
CID 506230
CID 506230

Frequently Asked Questions

What is the IUPAC name of (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one?
The IUPAC name of (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one (CID 54585693) is (3E)-7-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one.
What is the SMILES notation for (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one?
The canonical SMILES for (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one is C1=CC\2=C(C(=C1)Br)NC(=O)/C2=C/C(=O)C3=CN=CC=C3.
What is the InChIKey of (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one?
The InChIKey is OWPAVLUZKPJKLG-YRNVUSSQSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c16-12-5-1-4-10-11(15(20)18-14(10)12)7-13(19)9-3-2-6-17-8-9/h1-8H,(H,18,20)/b11-7+.
What are the key properties of (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one?
(E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one has a molecular weight of 329.15 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-bromo-3-(2-oxo-2-(pyridin-3-yl)ethylidene)indolin-2-one is sourced from PubChem (CID 54585693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).