4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile

C18H15ClN2O2 — CID 54033837

IUPAC4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)C(O)(c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C18H15ClN2O2/c19-14-7-5-6-13(12-14)18(23)15-8-1-2-9-16(15)21(17(18)22)11-4-3-10-20/h1-2,5-9,12,23H,3-4,11H2
InChIKeyLHNNJBSOSDQUPM-UHFFFAOYSA-N
MW326.78 g/mol
LogP3.23
Rot. Bonds4

About 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile

4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile (PubChem CID 54033837) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile
PubChem CID54033837
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile
SMILESN#CCCCN1C(=O)C(O)(c2cccc(Cl)c2)c2ccccc21
InChIInChI=1S/C18H15ClN2O2/c19-14-7-5-6-13(12-14)18(23)15-8-1-2-9-16(15)21(17(18)22)11-4-3-10-20/h1-2,5-9,12,23H,3-4,11H2
InChIKeyLHNNJBSOSDQUPM-UHFFFAOYSA-N
XLogP3.23
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The IUPAC name of 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile (CID 54033837) is 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile.
What is the SMILES notation for 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The canonical SMILES for 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile is N#CCCCN1C(=O)C(O)(c2cccc(Cl)c2)c2ccccc21.
What is the InChIKey of 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
The InChIKey is LHNNJBSOSDQUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-14-7-5-6-13(12-14)18(23)15-8-1-2-9-16(15)21(17(18)22)11-4-3-10-20/h1-2,5-9,12,23H,3-4,11H2.
What are the key properties of 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile?
4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile has a molecular weight of 326.78 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-chlorophenyl)-3-hydroxy-2-oxoindol-1-yl]butanenitrile is sourced from PubChem (CID 54033837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).