(2E)-1-(5-chloro-1H-indol-3-yl)-3-hydroxy-3-(2H-1,2,3,4-tetrazol-5-yl)prop-2-en-1-one

• ChemBase ID: 2820
• Molecular Formular: C12H8ClN5O2
• Molecular Mass: 289.67722
• Monoisotopic Mass: 289.0366522
• SMILES: [nH]1nc(nn1)/C(=C\C(=O)c1c2cc(ccc2[nH]c1)Cl)/O
• Canonical SMILES: Clc1ccc2c(c1)c(c[nH]2)C(=O)/C=C(\c1n[nH]nn1)/O
• 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+
• InChIKey: LKVXXMOMTRBUQI-NYYWCZLTSA-N

NAMES AND DATABASE IDS

Names

• 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
• IUPAC Traditional 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
• Synonyms: 1-(5-Chloroindol-3-Yl)-3-Hydroxy-3-(2h-Tetrazol-5-Yl)-Propenone

Database IDs

• PubChem SID: 46504686; 160966268
• PubChem CID: 5287411

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.6808343
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.8567754
• LogD (pH = 7.4): 1.0443027
• Log P: 1.8840036
• Molar Refractivity: 76.2726 cm^3
• Polarizability: 28.12627 Å^3
• Polar Surface Area: 107.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 1.85
• LOG S: -3.11
• Solubility (Water): 2.26e-01 g/l

DETAILS

DrugBank - DB03118

Drug information: experimental