2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile

C16H15N3 — CID 2305346

IUPAC2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
SMILESCN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C16H15N3/c1-16(2)13-6-4-5-7-14(13)19(3)15(16)9-8-12(10-17)11-18/h4-9H,1-3H3/b15-9+
InChIKeyQLAVCESZOIGIIB-OQLLNIDSSA-N
MW249.32 g/mol
LogP3.27
Rot. Bonds1

About 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile

2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile (PubChem CID 2305346) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
PubChem CID2305346
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile
SMILESCN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21
InChIInChI=1S/C16H15N3/c1-16(2)13-6-4-5-7-14(13)19(3)15(16)9-8-12(10-17)11-18/h4-9H,1-3H3/b15-9+
InChIKeyQLAVCESZOIGIIB-OQLLNIDSSA-N
XLogP3.27
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.27
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 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
The IUPAC name of 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile (CID 2305346) is 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile.
What is the SMILES notation for 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
The canonical SMILES for 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile is CN1/C(=C/C=C(C#N)C#N)C(C)(C)c2ccccc21.
What is the InChIKey of 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
The InChIKey is QLAVCESZOIGIIB-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H15N3/c1-16(2)13-6-4-5-7-14(13)19(3)15(16)9-8-12(10-17)11-18/h4-9H,1-3H3/b15-9+.
What are the key properties of 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile?
2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile has a molecular weight of 249.32 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]propanedinitrile is sourced from PubChem (CID 2305346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).