4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride

C20H15ClN4O2 — CID 70179897

IUPAC4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ncc(CN3C(=O)C(=O)c4ccccc43)[nH]2)cc1
InChIInChI=1S/C20H14N4O2.ClH/c21-10-14-7-5-13(6-8-14)9-18-22-11-15(23-18)12-24-17-4-2-1-3-16(17)19(25)20(24)26;/h1-8,11H,9,12H2,(H,22,23);1H
InChIKeyLLYNNQHMOKNCEQ-UHFFFAOYSA-N
MW378.82 g/mol
LogP3.02
Rot. Bonds4

About 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride

4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride (PubChem CID 70179897) has the molecular formula C20H15ClN4O2 and a molecular weight of 378.82 g/mol. Its IUPAC name is 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
PubChem CID70179897
Molecular FormulaC20H15ClN4O2
Molecular Weight378.82 g/mol
Exact Mass378.09
IUPAC Name4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cc2ncc(CN3C(=O)C(=O)c4ccccc43)[nH]2)cc1
InChIInChI=1S/C20H14N4O2.ClH/c21-10-14-7-5-13(6-8-14)9-18-22-11-15(23-18)12-24-17-4-2-1-3-16(17)19(25)20(24)26;/h1-8,11H,9,12H2,(H,22,23);1H
InChIKeyLLYNNQHMOKNCEQ-UHFFFAOYSA-N
XLogP3.02
TPSA89.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.82
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride (CID 70179897) is 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cc2ncc(CN3C(=O)C(=O)c4ccccc43)[nH]2)cc1.
What is the InChIKey of 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
The InChIKey is LLYNNQHMOKNCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2.ClH/c21-10-14-7-5-13(6-8-14)9-18-22-11-15(23-18)12-24-17-4-2-1-3-16(17)19(25)20(24)26;/h1-8,11H,9,12H2,(H,22,23);1H.
What are the key properties of 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride?
4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride has a molecular weight of 378.82 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(2,3-dioxoindol-1-yl)methyl]-1H-imidazol-2-yl]methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70179897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).