(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile

C14H16N2 — CID 14170385

IUPAC(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
SMILESC/C(C#N)=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C14H16N2/c1-10(9-15)13-14(2,3)11-7-5-6-8-12(11)16(13)4/h5-8H,1-4H3/b13-10+
InChIKeyKKYSOMSAXMFVJR-JLHYYAGUSA-N
MW212.30 g/mol
LogP3.21
Rot. Bonds

About (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile

(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile (PubChem CID 14170385) has the molecular formula C14H16N2 and a molecular weight of 212.30 g/mol. Its IUPAC name is (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile.

Molecular Properties

Compound Name(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
PubChem CID14170385
Molecular FormulaC14H16N2
Molecular Weight212.30 g/mol
Exact Mass212.13
IUPAC Name(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile
SMILESC/C(C#N)=C1\N(C)c2ccccc2C1(C)C
InChIInChI=1S/C14H16N2/c1-10(9-15)13-14(2,3)11-7-5-6-8-12(11)16(13)4/h5-8H,1-4H3/b13-10+
InChIKeyKKYSOMSAXMFVJR-JLHYYAGUSA-N
XLogP3.21
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.30
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-bis[(1E)-1-(1,3,3-trimethylindol-2-ylidene)ethyl]cyclobutane-1,3-diol
CID 149131412
9,9,10-trimethylacridine
CID 610451
2-[2-cyano-2-(1,3,3-trimethylindol-2-ylidene)acetyl]oxyethyl 2-methylprop-2-enoate
CID 76619861
2-[(E,4E)-4-(1,3,3-trimethylindol-2-ylidene)but-2-en-2-yl]iminopropanedinitrile
CID 5359173
(2Z)-1,3,3-trimethyl-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]indole
CID 18806794
2-[3-oxo-2,4-bis[(Z)-(1,3,3-trimethylindol-2-ylidene)methyl]cyclobutylidene]propanedinitrile
CID 139242461
(E,2Z,5Z)-5-(4-hydroxy-1,3-dimethyl-2,6-dioxo-1,3-diazinan-5-ylidene)-2-(1,3,3-trimethylindol-2-ylidene)pent-3-enenitrile
CID 25156263
ethyl (E,4Z)-2-cyano-4-(1,3,3-trimethylindol-2-ylidene)but-2-enoate
CID 9300451
2-[(2E)-2-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]-3H-inden-1-ylidene]propanedinitrile
CID 44669364
(3R)-3-hydroxy-1,3-dimethylindol-2-one
CID 102086681
3-acetyl-1,3-dimethylindol-2-one
CID 71513470
1,3,3-trimethyl-2-(nitrosomethylidene)indole
CID 4625557

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile?
The IUPAC name of (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile (CID 14170385) is (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile.
What is the SMILES notation for (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile?
The canonical SMILES for (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile is C/C(C#N)=C1\N(C)c2ccccc2C1(C)C.
What is the InChIKey of (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile?
The InChIKey is KKYSOMSAXMFVJR-JLHYYAGUSA-N. The full InChI is InChI=1S/C14H16N2/c1-10(9-15)13-14(2,3)11-7-5-6-8-12(11)16(13)4/h5-8H,1-4H3/b13-10+.
What are the key properties of (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile?
(2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile has a molecular weight of 212.30 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1,3,3-trimethylindol-2-ylidene)propanenitrile is sourced from PubChem (CID 14170385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).