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

C24H19ClN2O2 — CID 54581834

IUPAC(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CCCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C24H19ClN2O2/c25-20-11-4-12-21-23(20)19(15-22(28)18-10-5-13-26-16-18)24(29)27(21)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2/b19-15+
InChIKeySXBQIKGLHXZFIF-XDJHFCHBSA-N
MW402.88 g/mol
LogP4.98
Rot. Bonds6

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

(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one (PubChem CID 54581834) has the molecular formula C24H19ClN2O2 and a molecular weight of 402.88 g/mol. Its IUPAC name is (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one.

Molecular Properties

Compound Name(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one
PubChem CID54581834
Molecular FormulaC24H19ClN2O2
Molecular Weight402.88 g/mol
Exact Mass402.11
IUPAC Name(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one
SMILESO=C(/C=C1/C(=O)N(CCCc2ccccc2)c2cccc(Cl)c21)c1cccnc1
InChIInChI=1S/C24H19ClN2O2/c25-20-11-4-12-21-23(20)19(15-22(28)18-10-5-13-26-16-18)24(29)27(21)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2/b19-15+
InChIKeySXBQIKGLHXZFIF-XDJHFCHBSA-N
XLogP4.98
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 54.98
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-(3-phenylpropyl)indol-2-one?
The IUPAC name of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one (CID 54581834) is (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one.
What is the SMILES notation for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one?
The canonical SMILES for (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one is O=C(/C=C1/C(=O)N(CCCc2ccccc2)c2cccc(Cl)c21)c1cccnc1.
What is the InChIKey of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one?
The InChIKey is SXBQIKGLHXZFIF-XDJHFCHBSA-N. The full InChI is InChI=1S/C24H19ClN2O2/c25-20-11-4-12-21-23(20)19(15-22(28)18-10-5-13-26-16-18)24(29)27(21)14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-13,15-16H,6,9,14H2/b19-15+.
What are the key properties of (3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one?
(3E)-4-chloro-3-(2-oxo-2-pyridin-3-ylethylidene)-1-(3-phenylpropyl)indol-2-one has a molecular weight of 402.88 g/mol, XLogP of 4.98, 6 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-(3-phenylpropyl)indol-2-one is sourced from PubChem (CID 54581834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).