2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile

C18H18N4 — CID 5359173

IUPAC2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
SMILESC/C(=C\C=C1\N(C)c2ccccc2C1(C)C)N=C(C#N)C#N
InChIInChI=1S/C18H18N4/c1-13(21-14(11-19)12-20)9-10-17-18(2,3)15-7-5-6-8-16(15)22(17)4/h5-10H,1-4H3/b13-9+,17-10+
InChIKeyPRNPXKXSUNBDJP-HFRXNJIXSA-N
MW290.37 g/mol
LogP3.69
Rot. Bonds2

About 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile

2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile (PubChem CID 5359173) has the molecular formula C18H18N4 and a molecular weight of 290.37 g/mol. Its IUPAC name is 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile.

Molecular Properties

Compound Name2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
PubChem CID5359173
Molecular FormulaC18H18N4
Molecular Weight290.37 g/mol
Exact Mass290.15
IUPAC Name2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
SMILESC/C(=C\C=C1\N(C)c2ccccc2C1(C)C)N=C(C#N)C#N
InChIInChI=1S/C18H18N4/c1-13(21-14(11-19)12-20)9-10-17-18(2,3)15-7-5-6-8-16(15)22(17)4/h5-10H,1-4H3/b13-9+,17-10+
InChIKeyPRNPXKXSUNBDJP-HFRXNJIXSA-N
XLogP3.69
TPSA63.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile?
The IUPAC name of 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile (CID 5359173) is 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile.
What is the SMILES notation for 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile?
The canonical SMILES for 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile is C/C(=C\C=C1\N(C)c2ccccc2C1(C)C)N=C(C#N)C#N.
What is the InChIKey of 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile?
The InChIKey is PRNPXKXSUNBDJP-HFRXNJIXSA-N. The full InChI is InChI=1S/C18H18N4/c1-13(21-14(11-19)12-20)9-10-17-18(2,3)15-7-5-6-8-16(15)22(17)4/h5-10H,1-4H3/b13-9+,17-10+.
What are the key properties of 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile?
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile has a molecular weight of 290.37 g/mol, XLogP of 3.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile is sourced from PubChem (CID 5359173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).