4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile

C21H17N3 — CID 967502

IUPAC4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
SMILESCCn1c(C)c(/C=C(\C#N)c2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C21H17N3/c1-3-24-15(2)20(19-6-4-5-7-21(19)24)12-18(14-23)17-10-8-16(13-22)9-11-17/h4-12H,3H2,1-2H3/b18-12+
InChIKeyVLDLFFQUMLLPAY-LDADJPATSA-N
MW311.39 g/mol
LogP4.91
Rot. Bonds3

About 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile

4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile (PubChem CID 967502) has the molecular formula C21H17N3 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile.

Molecular Properties

Compound Name4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
PubChem CID967502
Molecular FormulaC21H17N3
Molecular Weight311.39 g/mol
Exact Mass311.14
IUPAC Name4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile
SMILESCCn1c(C)c(/C=C(\C#N)c2ccc(C#N)cc2)c2ccccc21
InChIInChI=1S/C21H17N3/c1-3-24-15(2)20(19-6-4-5-7-21(19)24)12-18(14-23)17-10-8-16(13-22)9-11-17/h4-12H,3H2,1-2H3/b18-12+
InChIKeyVLDLFFQUMLLPAY-LDADJPATSA-N
XLogP4.91
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile?
The IUPAC name of 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile (CID 967502) is 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile.
What is the SMILES notation for 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile?
The canonical SMILES for 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile is CCn1c(C)c(/C=C(\C#N)c2ccc(C#N)cc2)c2ccccc21.
What is the InChIKey of 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile?
The InChIKey is VLDLFFQUMLLPAY-LDADJPATSA-N. The full InChI is InChI=1S/C21H17N3/c1-3-24-15(2)20(19-6-4-5-7-21(19)24)12-18(14-23)17-10-8-16(13-22)9-11-17/h4-12H,3H2,1-2H3/b18-12+.
What are the key properties of 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile?
4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile has a molecular weight of 311.39 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-cyano-2-(1-ethyl-2-methylindol-3-yl)ethenyl]benzonitrile is sourced from PubChem (CID 967502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).