2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile

C16H10N4 — CID 23880072

IUPAC2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile
SMILESC=CCn1cc(C(C#N)=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C16H10N4/c1-2-7-20-11-15(13-5-3-4-6-16(13)20)14(10-19)12(8-17)9-18/h2-6,11H,1,7H2
InChIKeyLOKLNAVNPJBFGO-UHFFFAOYSA-N
MW258.28 g/mol
LogP3.15
Rot. Bonds3

About 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile

2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile (PubChem CID 23880072) has the molecular formula C16H10N4 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile.

Molecular Properties

Compound Name2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile
PubChem CID23880072
Molecular FormulaC16H10N4
Molecular Weight258.28 g/mol
Exact Mass258.09
IUPAC Name2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile
SMILESC=CCn1cc(C(C#N)=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C16H10N4/c1-2-7-20-11-15(13-5-3-4-6-16(13)20)14(10-19)12(8-17)9-18/h2-6,11H,1,7H2
InChIKeyLOKLNAVNPJBFGO-UHFFFAOYSA-N
XLogP3.15
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile?
The IUPAC name of 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile (CID 23880072) is 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile.
What is the SMILES notation for 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile?
The canonical SMILES for 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile is C=CCn1cc(C(C#N)=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile?
The InChIKey is LOKLNAVNPJBFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4/c1-2-7-20-11-15(13-5-3-4-6-16(13)20)14(10-19)12(8-17)9-18/h2-6,11H,1,7H2.
What are the key properties of 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile?
2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile has a molecular weight of 258.28 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-prop-2-enylindol-3-yl)ethene-1,1,2-tricarbonitrile is sourced from PubChem (CID 23880072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).