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

C22H18ClN3O — CID 19438951

IUPAC2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride
SMILESCl.N#CCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H17N3O.ClH/c23-13-12-22(16-17-10-14-24-15-11-17)19-8-4-5-9-20(19)25(21(22)26)18-6-2-1-3-7-18;/h1-11,14-15H,12,16H2;1H
InChIKeyGSFXYOSTLSWGAT-UHFFFAOYSA-N
MW375.86 g/mol
LogP4.58
Rot. Bonds4

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

2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride (PubChem CID 19438951) has the molecular formula C22H18ClN3O and a molecular weight of 375.86 g/mol. Its IUPAC name is 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride
PubChem CID19438951
Molecular FormulaC22H18ClN3O
Molecular Weight375.86 g/mol
Exact Mass375.11
IUPAC Name2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride
SMILESCl.N#CCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C22H17N3O.ClH/c23-13-12-22(16-17-10-14-24-15-11-17)19-8-4-5-9-20(19)25(21(22)26)18-6-2-1-3-7-18;/h1-11,14-15H,12,16H2;1H
InChIKeyGSFXYOSTLSWGAT-UHFFFAOYSA-N
XLogP4.58
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.86
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride?
The IUPAC name of 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride (CID 19438951) is 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride.
What is the SMILES notation for 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride?
The canonical SMILES for 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride is Cl.N#CCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride?
The InChIKey is GSFXYOSTLSWGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O.ClH/c23-13-12-22(16-17-10-14-24-15-11-17)19-8-4-5-9-20(19)25(21(22)26)18-6-2-1-3-7-18;/h1-11,14-15H,12,16H2;1H.
What are the key properties of 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride?
2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride has a molecular weight of 375.86 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 19438951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).