2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C23H19N3O — CID 3958523

IUPAC2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2cn(Cc3ccccc3)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C23H19N3O/c1-16-17(2)27-23(21(16)12-24)25-13-19-15-26(14-18-8-4-3-5-9-18)22-11-7-6-10-20(19)22/h3-11,13,15H,14H2,1-2H3
InChIKeyHQUGDOFDOHBHRY-UHFFFAOYSA-N
MW353.43 g/mol
LogP5.52
Rot. Bonds4

About 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile

2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 3958523) has the molecular formula C23H19N3O and a molecular weight of 353.43 g/mol. Its IUPAC name is 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID3958523
Molecular FormulaC23H19N3O
Molecular Weight353.43 g/mol
Exact Mass353.15
IUPAC Name2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2cn(Cc3ccccc3)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C23H19N3O/c1-16-17(2)27-23(21(16)12-24)25-13-19-15-26(14-18-8-4-3-5-9-18)22-11-7-6-10-20(19)22/h3-11,13,15H,14H2,1-2H3
InChIKeyHQUGDOFDOHBHRY-UHFFFAOYSA-N
XLogP5.52
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.43
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 3958523) is 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=Cc2cn(Cc3ccccc3)c3ccccc23)c(C#N)c1C.
What is the InChIKey of 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is HQUGDOFDOHBHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O/c1-16-17(2)27-23(21(16)12-24)25-13-19-15-26(14-18-8-4-3-5-9-18)22-11-7-6-10-20(19)22/h3-11,13,15H,14H2,1-2H3.
What are the key properties of 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 353.43 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylindol-3-yl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 3958523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).