(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid

C12H8F3NO2 — CID 83971109

IUPAC(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1c[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H8F3NO2/c13-12(14,15)8-2-3-10-9(5-8)7(6-16-10)1-4-11(17)18/h1-6,16H,(H,17,18)/b4-1-
InChIKeyCCUNPUNIXONKRM-RJRFIUFISA-N
MW255.19 g/mol
LogP3.28
Rot. Bonds2

About (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid

(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid (PubChem CID 83971109) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
PubChem CID83971109
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid
SMILESO=C(O)/C=C\c1c[nH]c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C12H8F3NO2/c13-12(14,15)8-2-3-10-9(5-8)7(6-16-10)1-4-11(17)18/h1-6,16H,(H,17,18)/b4-1-
InChIKeyCCUNPUNIXONKRM-RJRFIUFISA-N
XLogP3.28
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-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

Related Compounds

(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857
3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 169461005
(E)-3-(6-bromo-1H-indol-3-yl)prop-2-enoic acid
CID 14847255
3-[6-(trifluoromethyl)-1-benzothiophen-2-yl]prop-2-enoic acid
CID 68716437
4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 7062046
(E)-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 58111807
3-iodo-6-(trifluoromethyl)-1H-quinolin-4-one
CID 102537541
(E)-3-(6-cyano-5-fluoro-1H-indol-3-yl)prop-2-enoic acid
CID 68634468
5-(trifluoromethyl)-1H-indole-3-carbonyl azide
CID 169186501
methyl 4-oxo-6-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 115050494
2-[5-(trifluoromethyl)-1H-indol-3-yl]ethanol
CID 12030137

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid?
The IUPAC name of (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid (CID 83971109) is (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid is O=C(O)/C=C\c1c[nH]c2ccc(C(F)(F)F)cc12.
What is the InChIKey of (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid?
The InChIKey is CCUNPUNIXONKRM-RJRFIUFISA-N. The full InChI is InChI=1S/C12H8F3NO2/c13-12(14,15)8-2-3-10-9(5-8)7(6-16-10)1-4-11(17)18/h1-6,16H,(H,17,18)/b4-1-.
What are the key properties of (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid?
(Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid has a molecular weight of 255.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(trifluoromethyl)-1H-indol-3-yl]prop-2-enoic acid is sourced from PubChem (CID 83971109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).