(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile

C14H14N2O — CID 88842905

IUPAC(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile
SMILESCN1/C(=C\C=O)C(C)(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H14N2O/c1-14(2)11-8-10(9-15)4-5-12(11)16(3)13(14)6-7-17/h4-8H,1-3H3/b13-6-
InChIKeyBYFOKUVIOBBVKJ-MLPAPPSSSA-N
MW226.28 g/mol
LogP2.37
Rot. Bonds1

About (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile

(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile (PubChem CID 88842905) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile.

Molecular Properties

Compound Name(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile
PubChem CID88842905
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile
SMILESCN1/C(=C\C=O)C(C)(C)c2cc(C#N)ccc21
InChIInChI=1S/C14H14N2O/c1-14(2)11-8-10(9-15)4-5-12(11)16(3)13(14)6-7-17/h4-8H,1-3H3/b13-6-
InChIKeyBYFOKUVIOBBVKJ-MLPAPPSSSA-N
XLogP2.37
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
The IUPAC name of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile (CID 88842905) is (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile.
What is the SMILES notation for (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
The canonical SMILES for (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile is CN1/C(=C\C=O)C(C)(C)c2cc(C#N)ccc21.
What is the InChIKey of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
The InChIKey is BYFOKUVIOBBVKJ-MLPAPPSSSA-N. The full InChI is InChI=1S/C14H14N2O/c1-14(2)11-8-10(9-15)4-5-12(11)16(3)13(14)6-7-17/h4-8H,1-3H3/b13-6-.
What are the key properties of (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile?
(2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-1,3,3-trimethyl-2-(2-oxoethylidene)indole-5-carbonitrile is sourced from PubChem (CID 88842905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).