2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile

C16H13N3 — CID 146205345

IUPAC2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile
SMILESC=Cc1cccc2c(C=C(C#N)C#N)cn(CC)c12
InChIInChI=1S/C16H13N3/c1-3-13-6-5-7-15-14(8-12(9-17)10-18)11-19(4-2)16(13)15/h3,5-8,11H,1,4H2,2H3
InChIKeyOUDQIWWOUKQLOQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP3.73
Rot. Bonds3

About 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile

2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile (PubChem CID 146205345) has the molecular formula C16H13N3 and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile
PubChem CID146205345
Molecular FormulaC16H13N3
Molecular Weight247.30 g/mol
Exact Mass247.11
IUPAC Name2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile
SMILESC=Cc1cccc2c(C=C(C#N)C#N)cn(CC)c12
InChIInChI=1S/C16H13N3/c1-3-13-6-5-7-15-14(8-12(9-17)10-18)11-19(4-2)16(13)15/h3,5-8,11H,1,4H2,2H3
InChIKeyOUDQIWWOUKQLOQ-UHFFFAOYSA-N
XLogP3.73
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 53.73
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-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile (CID 146205345) is 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile is C=Cc1cccc2c(C=C(C#N)C#N)cn(CC)c12.
What is the InChIKey of 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile?
The InChIKey is OUDQIWWOUKQLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3/c1-3-13-6-5-7-15-14(8-12(9-17)10-18)11-19(4-2)16(13)15/h3,5-8,11H,1,4H2,2H3.
What are the key properties of 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile?
2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile has a molecular weight of 247.30 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-ethenyl-1-ethylindol-3-yl)methylidene]propanedinitrile is sourced from PubChem (CID 146205345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).