Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.


Organic compounds

Organoheterocyclic compounds

Indoles and derivatives


Calculated Property

kind Value Source
logP 1.85 ALOGPS
logS -3.1 ALOGPS
Water Solubility 2.26e-01 g/l ALOGPS
logP 1.88 ChemAxon
IUPAC Name (2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one ChemAxon
Traditional IUPAC Name (2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one ChemAxon
Molecular Weight 289.677 ChemAxon
Monoisotopic Weight 289.036652232 ChemAxon
SMILES OC(=CC(=O)C1=CNC2=CC=C(Cl)C=C12)C1=NNN=N1 ChemAxon
Molecular Formula C12H8ClN5O2 ChemAxon
InChI InChI=1S/C12H8ClN5O2/c13-6-1-2-9-7(3-6)8(5-14-9)10(19)4-11(20)12-15-17-18-16-12/h1-5,14,20H,(H,15,16,17,18)/b11-4+ ChemAxon
Polar Surface Area (PSA) 107.55 ChemAxon
Refractivity 76.27 ChemAxon
Polarizability 27.13 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 6.68 ChemAxon
pKa (strongest basic) -2.2 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 3 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Gag-Pol polyprotein : in HIV-1