(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

C21H16F3NO2 — CID 87612008

IUPAC(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCn1ccc2cc(/C(=C\C=C\C(=O)O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H16F3NO2/c1-25-12-11-16-13-15(7-10-19(16)25)18(3-2-4-20(26)27)14-5-8-17(9-6-14)21(22,23)24/h2-13H,1H3,(H,26,27)/b4-2+,18-3-
InChIKeyRGWNJCKKKPNUEI-FBVSSOJHSA-N
MW371.36 g/mol
LogP5.27
Rot. Bonds4

About (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid

(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (PubChem CID 87612008) has the molecular formula C21H16F3NO2 and a molecular weight of 371.36 g/mol. Its IUPAC name is (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
PubChem CID87612008
Molecular FormulaC21H16F3NO2
Molecular Weight371.36 g/mol
Exact Mass371.11
IUPAC Name(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
SMILESCn1ccc2cc(/C(=C\C=C\C(=O)O)c3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C21H16F3NO2/c1-25-12-11-16-13-15(7-10-19(16)25)18(3-2-4-20(26)27)14-5-8-17(9-6-14)21(22,23)24/h2-13H,1H3,(H,26,27)/b4-2+,18-3-
InChIKeyRGWNJCKKKPNUEI-FBVSSOJHSA-N
XLogP5.27
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.36
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid with MolForge

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

Launch Full Analysis

Related Compounds

5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
(2E,4E)-5-(4-pyrrol-1-ylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598766
5-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91431366
(2E,4Z)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600131
(2E,4E)-5-(2-methyl-4-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87600132
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712
(2E,4Z)-5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 87598688
5-(6-methyl-3-pyridinyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91172090

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The IUPAC name of (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid (CID 87612008) is (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid.
What is the SMILES notation for (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The canonical SMILES for (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is Cn1ccc2cc(/C(=C\C=C\C(=O)O)c3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
The InChIKey is RGWNJCKKKPNUEI-FBVSSOJHSA-N. The full InChI is InChI=1S/C21H16F3NO2/c1-25-12-11-16-13-15(7-10-19(16)25)18(3-2-4-20(26)27)14-5-8-17(9-6-14)21(22,23)24/h2-13H,1H3,(H,26,27)/b4-2+,18-3-.
What are the key properties of (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid?
(2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid has a molecular weight of 371.36 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-5-(1-methylindol-5-yl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid is sourced from PubChem (CID 87612008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).