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

C29H23N3O — CID 21379878

IUPAC2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCCn1c(C)c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21
InChIInChI=1S/C29H23N3O/c1-3-32-20(2)25(23-16-10-11-17-26(23)32)19-31-29-24(18-30)27(21-12-6-4-7-13-21)28(33-29)22-14-8-5-9-15-22/h4-17,19H,3H2,1-2H3/b31-19+
InChIKeyPQUIWBZOAHSVNP-ZCTHSVRISA-N
MW429.52 g/mol
LogP7.52
Rot. Bonds5

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

2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 21379878) has the molecular formula C29H23N3O and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID21379878
Molecular FormulaC29H23N3O
Molecular Weight429.52 g/mol
Exact Mass429.18
IUPAC Name2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCCn1c(C)c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21
InChIInChI=1S/C29H23N3O/c1-3-32-20(2)25(23-16-10-11-17-26(23)32)19-31-29-24(18-30)27(21-12-6-4-7-13-21)28(33-29)22-14-8-5-9-15-22/h4-17,19H,3H2,1-2H3/b31-19+
InChIKeyPQUIWBZOAHSVNP-ZCTHSVRISA-N
XLogP7.52
TPSA54.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.52
LogP ≤ 57.52
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-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 21379878) is 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is CCn1c(C)c(/C=N/c2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c2ccccc21.
What is the InChIKey of 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is PQUIWBZOAHSVNP-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H23N3O/c1-3-32-20(2)25(23-16-10-11-17-26(23)32)19-31-29-24(18-30)27(21-12-6-4-7-13-21)28(33-29)22-14-8-5-9-15-22/h4-17,19H,3H2,1-2H3/b31-19+.
What are the key properties of 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 429.52 g/mol, XLogP of 7.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 21379878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).