(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one

C23H17ClN2O2 — CID 54581833

IUPAC(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C23H17ClN2O2/c24-19-9-4-10-20-22(19)18(14-21(27)17-8-5-12-25-15-17)23(28)26(20)13-11-16-6-2-1-3-7-16/h1-10,12,14-15H,11,13H2/b18-14+
InChIKeyHQGOAAKHDFQVMD-NBVRZTHBSA-N
MW388.85 g/mol
LogP4.59
Rot. Bonds5

About (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one

(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one (PubChem CID 54581833) has the molecular formula C23H17ClN2O2 and a molecular weight of 388.85 g/mol. Its IUPAC name is (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one
PubChem CID54581833
Molecular FormulaC23H17ClN2O2
Molecular Weight388.85 g/mol
Exact Mass388.10
IUPAC Name(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C23H17ClN2O2/c24-19-9-4-10-20-22(19)18(14-21(27)17-8-5-12-25-15-17)23(28)26(20)13-11-16-6-2-1-3-7-16/h1-10,12,14-15H,11,13H2/b18-14+
InChIKeyHQGOAAKHDFQVMD-NBVRZTHBSA-N
XLogP4.59
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 54.59
H-Bond Donors ≤ 50
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)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one?
The IUPAC name of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one (CID 54581833) is (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one.
What is the SMILES notation for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one?
The canonical SMILES for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one is O=C(/C=C1/C(=O)N(CCc2ccccc2)c2cccc(Cl)c21)c1cccnc1.
What is the InChIKey of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one?
The InChIKey is HQGOAAKHDFQVMD-NBVRZTHBSA-N. The full InChI is InChI=1S/C23H17ClN2O2/c24-19-9-4-10-20-22(19)18(14-21(27)17-8-5-12-25-15-17)23(28)26(20)13-11-16-6-2-1-3-7-16/h1-10,12,14-15H,11,13H2/b18-14+.
What are the key properties of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one?
(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one has a molecular weight of 388.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(2-phenylethyl)indol-2-one is sourced from PubChem (CID 54581833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).