2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile

C16H15N3 — CID 146205353

IUPAC2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile
SMILESCCc1cc(CC)c2[nH]cc(C=C(C#N)C#N)c2c1
InChIInChI=1S/C16H15N3/c1-3-11-5-13(4-2)16-15(7-11)14(10-19-16)6-12(8-17)9-18/h5-7,10,19H,3-4H2,1-2H3
InChIKeyIUMLEPMDQRONML-UHFFFAOYSA-N
MW249.32 g/mol
LogP3.72
Rot. Bonds3

About 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile

2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile (PubChem CID 146205353) has the molecular formula C16H15N3 and a molecular weight of 249.32 g/mol. Its IUPAC name is 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile
PubChem CID146205353
Molecular FormulaC16H15N3
Molecular Weight249.32 g/mol
Exact Mass249.13
IUPAC Name2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile
SMILESCCc1cc(CC)c2[nH]cc(C=C(C#N)C#N)c2c1
InChIInChI=1S/C16H15N3/c1-3-11-5-13(4-2)16-15(7-11)14(10-19-16)6-12(8-17)9-18/h5-7,10,19H,3-4H2,1-2H3
InChIKeyIUMLEPMDQRONML-UHFFFAOYSA-N
XLogP3.72
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile (CID 146205353) is 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile is CCc1cc(CC)c2[nH]cc(C=C(C#N)C#N)c2c1.
What is the InChIKey of 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile?
The InChIKey is IUMLEPMDQRONML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3/c1-3-11-5-13(4-2)16-15(7-11)14(10-19-16)6-12(8-17)9-18/h5-7,10,19H,3-4H2,1-2H3.
What are the key properties of 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile?
2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile has a molecular weight of 249.32 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,7-diethyl-1H-indol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 146205353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).