[1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone

C22H16N4O — CID 20740424

IUPAC[1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILES[C-]#[N+]c1ccc2ncc(Cn3cccc3C(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C22H16N4O/c1-15-5-7-16(8-6-15)22(27)21-4-3-11-26(21)14-18-13-24-19-10-9-17(23-2)12-20(19)25-18/h3-13H,14H2,1H3
InChIKeyVQJUWYSIRIQNCK-UHFFFAOYSA-N
MW352.40 g/mol
LogP4.57
Rot. Bonds4

About [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone

[1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone (PubChem CID 20740424) has the molecular formula C22H16N4O and a molecular weight of 352.40 g/mol. Its IUPAC name is [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
PubChem CID20740424
Molecular FormulaC22H16N4O
Molecular Weight352.40 g/mol
Exact Mass352.13
IUPAC Name[1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone
SMILES[C-]#[N+]c1ccc2ncc(Cn3cccc3C(=O)c3ccc(C)cc3)nc2c1
InChIInChI=1S/C22H16N4O/c1-15-5-7-16(8-6-15)22(27)21-4-3-11-26(21)14-18-13-24-19-10-9-17(23-2)12-20(19)25-18/h3-13H,14H2,1H3
InChIKeyVQJUWYSIRIQNCK-UHFFFAOYSA-N
XLogP4.57
TPSA52.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The IUPAC name of [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone (CID 20740424) is [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone is [C-]#[N+]c1ccc2ncc(Cn3cccc3C(=O)c3ccc(C)cc3)nc2c1.
What is the InChIKey of [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
The InChIKey is VQJUWYSIRIQNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N4O/c1-15-5-7-16(8-6-15)22(27)21-4-3-11-26(21)14-18-13-24-19-10-9-17(23-2)12-20(19)25-18/h3-13H,14H2,1H3.
What are the key properties of [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone?
[1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone has a molecular weight of 352.40 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(7-isocyanoquinoxalin-2-yl)methyl]pyrrol-2-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 20740424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).