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

C15H9BrN2O2 — CID 54583771

IUPAC(3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1
InChIInChI=1S/C15H9BrN2O2/c16-10-3-4-13-11(6-10)12(15(20)18-13)7-14(19)9-2-1-5-17-8-9/h1-8H,(H,18,20)/b12-7+
InChIKeySMTHKUIIZITEFW-KPKJPENVSA-N
MW329.15 g/mol
LogP3.06
Rot. Bonds2

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

(3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one (PubChem CID 54583771) has the molecular formula C15H9BrN2O2 and a molecular weight of 329.15 g/mol. Its IUPAC name is (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one
PubChem CID54583771
Molecular FormulaC15H9BrN2O2
Molecular Weight329.15 g/mol
Exact Mass327.98
IUPAC Name(3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one
SMILESO=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1
InChIInChI=1S/C15H9BrN2O2/c16-10-3-4-13-11(6-10)12(15(20)18-13)7-14(19)9-2-1-5-17-8-9/h1-8H,(H,18,20)/b12-7+
InChIKeySMTHKUIIZITEFW-KPKJPENVSA-N
XLogP3.06
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.15
LogP ≤ 53.06
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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Frequently Asked Questions

What is the IUPAC name of (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one?
The IUPAC name of (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one (CID 54583771) is (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one.
What is the SMILES notation for (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one?
The canonical SMILES for (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one is O=C1Nc2ccc(Br)cc2/C1=C\C(=O)c1cccnc1.
What is the InChIKey of (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one?
The InChIKey is SMTHKUIIZITEFW-KPKJPENVSA-N. The full InChI is InChI=1S/C15H9BrN2O2/c16-10-3-4-13-11(6-10)12(15(20)18-13)7-14(19)9-2-1-5-17-8-9/h1-8H,(H,18,20)/b12-7+.
What are the key properties of (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one?
(3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one has a molecular weight of 329.15 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-bromo-3-(2-oxo-2-pyridin-3-ylethylidene)-1H-indol-2-one is sourced from PubChem (CID 54583771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).