2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C23H18ClN3O — CID 1276133

IUPAC2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C23H18ClN3O/c1-15-16(2)28-23(21(15)11-25)26-12-18-14-27(22-6-4-3-5-20(18)22)13-17-7-9-19(24)10-8-17/h3-10,12,14H,13H2,1-2H3
InChIKeyJLHVAEUWKFDXHL-UHFFFAOYSA-N
MW387.87 g/mol
LogP6.18
Rot. Bonds4

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

2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 1276133) has the molecular formula C23H18ClN3O and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID1276133
Molecular FormulaC23H18ClN3O
Molecular Weight387.87 g/mol
Exact Mass387.11
IUPAC Name2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C23H18ClN3O/c1-15-16(2)28-23(21(15)11-25)26-12-18-14-27(22-6-4-3-5-20(18)22)13-17-7-9-19(24)10-8-17/h3-10,12,14H,13H2,1-2H3
InChIKeyJLHVAEUWKFDXHL-UHFFFAOYSA-N
XLogP6.18
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.87
LogP ≤ 56.18
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-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 1276133) is 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=Cc2cn(Cc3ccc(Cl)cc3)c3ccccc23)c(C#N)c1C.
What is the InChIKey of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is JLHVAEUWKFDXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O/c1-15-16(2)28-23(21(15)11-25)26-12-18-14-27(22-6-4-3-5-20(18)22)13-17-7-9-19(24)10-8-17/h3-10,12,14H,13H2,1-2H3.
What are the key properties of 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 387.87 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 1276133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).