2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C27H19N3O — CID 3483622

IUPAC2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCn1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21
InChIInChI=1S/C27H19N3O/c1-30-18-21(22-14-8-9-15-24(22)30)17-29-27-23(16-28)25(19-10-4-2-5-11-19)26(31-27)20-12-6-3-7-13-20/h2-15,17-18H,1H3
InChIKeyANGDAGQGGPNWEC-UHFFFAOYSA-N
MW401.47 g/mol
LogP6.73
Rot. Bonds4

About 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 3483622) has the molecular formula C27H19N3O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID3483622
Molecular FormulaC27H19N3O
Molecular Weight401.47 g/mol
Exact Mass401.15
IUPAC Name2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCn1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21
InChIInChI=1S/C27H19N3O/c1-30-18-21(22-14-8-9-15-24(22)30)17-29-27-23(16-28)25(19-10-4-2-5-11-19)26(31-27)20-12-6-3-7-13-20/h2-15,17-18H,1H3
InChIKeyANGDAGQGGPNWEC-UHFFFAOYSA-N
XLogP6.73
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 56.73
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-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 3483622) is 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is Cn1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21.
What is the InChIKey of 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is ANGDAGQGGPNWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O/c1-30-18-21(22-14-8-9-15-24(22)30)17-29-27-23(16-28)25(19-10-4-2-5-11-19)26(31-27)20-12-6-3-7-13-20/h2-15,17-18H,1H3.
What are the key properties of 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 401.47 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 3483622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).