(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid

C14H12N2O2 — CID 107919718

IUPAC(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C/Cn1ccc2cc(C#N)ccc21)C(=O)O
InChIInChI=1S/C14H12N2O2/c1-10(14(17)18)4-6-16-7-5-12-8-11(9-15)2-3-13(12)16/h2-5,7-8H,6H2,1H3,(H,17,18)/b10-4-
InChIKeyWKHKLLZGFMMURU-WMZJFQQLSA-N
MW240.26 g/mol
LogP2.54
Rot. Bonds3

About (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid

(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid (PubChem CID 107919718) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
PubChem CID107919718
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid
SMILESC/C(=C/Cn1ccc2cc(C#N)ccc21)C(=O)O
InChIInChI=1S/C14H12N2O2/c1-10(14(17)18)4-6-16-7-5-12-8-11(9-15)2-3-13(12)16/h2-5,7-8H,6H2,1H3,(H,17,18)/b10-4-
InChIKeyWKHKLLZGFMMURU-WMZJFQQLSA-N
XLogP2.54
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid?
The IUPAC name of (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid (CID 107919718) is (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid is C/C(=C/Cn1ccc2cc(C#N)ccc21)C(=O)O.
What is the InChIKey of (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid?
The InChIKey is WKHKLLZGFMMURU-WMZJFQQLSA-N. The full InChI is InChI=1S/C14H12N2O2/c1-10(14(17)18)4-6-16-7-5-12-8-11(9-15)2-3-13(12)16/h2-5,7-8H,6H2,1H3,(H,17,18)/b10-4-.
What are the key properties of (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid?
(Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-cyanoindol-1-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 107919718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).