5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride

C25H24ClN3O — CID 19438972

IUPAC5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride
SMILESCl.N#CCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23N3O.ClH/c26-16-8-2-7-15-25(19-20-13-17-27-18-14-20)22-11-5-6-12-23(22)28(24(25)29)21-9-3-1-4-10-21;/h1,3-6,9-14,17-18H,2,7-8,15,19H2;1H
InChIKeyZTCLVEBDVCKMDL-UHFFFAOYSA-N
MW417.94 g/mol
LogP5.75
Rot. Bonds7

About 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride

5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride (PubChem CID 19438972) has the molecular formula C25H24ClN3O and a molecular weight of 417.94 g/mol. Its IUPAC name is 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride.

Molecular Properties

Compound Name5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride
PubChem CID19438972
Molecular FormulaC25H24ClN3O
Molecular Weight417.94 g/mol
Exact Mass417.16
IUPAC Name5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride
SMILESCl.N#CCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C25H23N3O.ClH/c26-16-8-2-7-15-25(19-20-13-17-27-18-14-20)22-11-5-6-12-23(22)28(24(25)29)21-9-3-1-4-10-21;/h1,3-6,9-14,17-18H,2,7-8,15,19H2;1H
InChIKeyZTCLVEBDVCKMDL-UHFFFAOYSA-N
XLogP5.75
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.94
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride?
The IUPAC name of 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride (CID 19438972) is 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride.
What is the SMILES notation for 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride?
The canonical SMILES for 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride is Cl.N#CCCCCC1(Cc2ccncc2)C(=O)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride?
The InChIKey is ZTCLVEBDVCKMDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O.ClH/c26-16-8-2-7-15-25(19-20-13-17-27-18-14-20)22-11-5-6-12-23(22)28(24(25)29)21-9-3-1-4-10-21;/h1,3-6,9-14,17-18H,2,7-8,15,19H2;1H.
What are the key properties of 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride?
5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride has a molecular weight of 417.94 g/mol, XLogP of 5.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-1-phenyl-3-(pyridin-4-ylmethyl)indol-3-yl]pentanenitrile;hydrochloride is sourced from PubChem (CID 19438972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).