2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile

C18H15N3OS — CID 21240155

IUPAC2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
SMILESCC(=O)n1cc(/C=N/c2sc(C)c(C)c2C#N)c2ccccc21
InChIInChI=1S/C18H15N3OS/c1-11-12(2)23-18(16(11)8-19)20-9-14-10-21(13(3)22)17-7-5-4-6-15(14)17/h4-7,9-10H,1-3H3/b20-9+
InChIKeyALPZPGKZNPZJBF-AWQFTUOYSA-N
MW321.41 g/mol
LogP4.60
Rot. Bonds2

About 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile

2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile (PubChem CID 21240155) has the molecular formula C18H15N3OS and a molecular weight of 321.41 g/mol. Its IUPAC name is 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
PubChem CID21240155
Molecular FormulaC18H15N3OS
Molecular Weight321.41 g/mol
Exact Mass321.09
IUPAC Name2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile
SMILESCC(=O)n1cc(/C=N/c2sc(C)c(C)c2C#N)c2ccccc21
InChIInChI=1S/C18H15N3OS/c1-11-12(2)23-18(16(11)8-19)20-9-14-10-21(13(3)22)17-7-5-4-6-15(14)17/h4-7,9-10H,1-3H3/b20-9+
InChIKeyALPZPGKZNPZJBF-AWQFTUOYSA-N
XLogP4.60
TPSA58.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.41
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
The IUPAC name of 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile (CID 21240155) is 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
The canonical SMILES for 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile is CC(=O)n1cc(/C=N/c2sc(C)c(C)c2C#N)c2ccccc21.
What is the InChIKey of 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
The InChIKey is ALPZPGKZNPZJBF-AWQFTUOYSA-N. The full InChI is InChI=1S/C18H15N3OS/c1-11-12(2)23-18(16(11)8-19)20-9-14-10-21(13(3)22)17-7-5-4-6-15(14)17/h4-7,9-10H,1-3H3/b20-9+.
What are the key properties of 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile?
2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile has a molecular weight of 321.41 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(1-acetylindol-3-yl)methylideneamino]-4,5-dimethylthiophene-3-carbonitrile is sourced from PubChem (CID 21240155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).