2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile

C15H10N4 — CID 30234194

IUPAC2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C15H10N4/c16-6-3-7-19-11-13(8-12(9-17)10-18)14-4-1-2-5-15(14)19/h1-2,4-5,8,11H,3,7H2
InChIKeyXPAZGMGBQVQQCN-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.99
Rot. Bonds3

About 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile

2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile (PubChem CID 30234194) has the molecular formula C15H10N4 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
PubChem CID30234194
Molecular FormulaC15H10N4
Molecular Weight246.27 g/mol
Exact Mass246.09
IUPAC Name2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile
SMILESN#CCCn1cc(C=C(C#N)C#N)c2ccccc21
InChIInChI=1S/C15H10N4/c16-6-3-7-19-11-13(8-12(9-17)10-18)14-4-1-2-5-15(14)19/h1-2,4-5,8,11H,3,7H2
InChIKeyXPAZGMGBQVQQCN-UHFFFAOYSA-N
XLogP2.99
TPSA76.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chlorophenyl)-2-cyano-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enamide
CID 3670215
N-[(Z)-[1-(2-cyanoethyl)indol-3-yl]methylideneamino]benzamide
CID 9058755
3-[3-[(Z)-benzimidazol-1-yliminomethyl]indol-1-yl]propanenitrile
CID 9023975
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 8760465
3-[3-[(E)-3-(4-benzylpiperazin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 9338428
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2-methylsulfanylphenyl)prop-2-enamide
CID 78768114
[(2R)-1-anilino-1-oxopropan-2-yl] (E)-3-[1-(2-cyanoethyl)indol-3-yl]prop-2-enoate
CID 7712884
3-[1-(2-cyanoethyl)indol-3-yl]-N-[(2-fluorophenyl)methyl]-N-methylprop-2-enamide
CID 78768902
N-[[1-(2-cyanoethyl)indol-3-yl]methylideneamino]pyrazine-2-carboxamide
CID 2324051
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 8712555
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-(4-fluorophenyl)sulfonylprop-2-enamide
CID 86997777
3-[3-[(E)-3-(3,4-dihydro-2H-quinolin-1-yl)-3-oxoprop-1-enyl]indol-1-yl]propanenitrile
CID 55334909

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile (CID 30234194) is 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile is N#CCCn1cc(C=C(C#N)C#N)c2ccccc21.
What is the InChIKey of 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile?
The InChIKey is XPAZGMGBQVQQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N4/c16-6-3-7-19-11-13(8-12(9-17)10-18)14-4-1-2-5-15(14)19/h1-2,4-5,8,11H,3,7H2.
What are the key properties of 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile?
2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile has a molecular weight of 246.27 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-cyanoethyl)indol-3-yl]methylidene]propanedinitrile is sourced from PubChem (CID 30234194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).