4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride

C24H22ClN3O — CID 19438965

IUPAC4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride
SMILESCl.N#CCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H21N3O.ClH/c25-15-7-6-14-24(18-19-12-16-26-17-13-19)21-10-4-5-11-22(21)27(23(24)28)20-8-2-1-3-9-20;/h1-5,8-13,16-17H,6-7,14,18H2;1H
InChIKeyXYXLBCBHNWQDMA-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.36
Rot. Bonds6

About 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride

4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride (PubChem CID 19438965) has the molecular formula C24H22ClN3O and a molecular weight of 403.91 g/mol. Its IUPAC name is 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride.

Molecular Properties

Compound Name4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride
PubChem CID19438965
Molecular FormulaC24H22ClN3O
Molecular Weight403.91 g/mol
Exact Mass403.15
IUPAC Name4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride
SMILESCl.N#CCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H21N3O.ClH/c25-15-7-6-14-24(18-19-12-16-26-17-13-19)21-10-4-5-11-22(21)27(23(24)28)20-8-2-1-3-9-20;/h1-5,8-13,16-17H,6-7,14,18H2;1H
InChIKeyXYXLBCBHNWQDMA-UHFFFAOYSA-N
XLogP5.36
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride 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-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride?
The IUPAC name of 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride (CID 19438965) is 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride.
What is the SMILES notation for 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride?
The canonical SMILES for 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride is Cl.N#CCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride?
The InChIKey is XYXLBCBHNWQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O.ClH/c25-15-7-6-14-24(18-19-12-16-26-17-13-19)21-10-4-5-11-22(21)27(23(24)28)20-8-2-1-3-9-20;/h1-5,8-13,16-17H,6-7,14,18H2;1H.
What are the key properties of 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride?
4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride has a molecular weight of 403.91 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]butanenitrile;hydrochloride is sourced from PubChem (CID 19438965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).