5-ethoxy-1H-indole-2-carbohydrazide

• ChemBase ID: 36092
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: [nH]1c(cc2c1ccc(c2)OCC)C(=O)NN
• Canonical SMILES: CCOc1ccc2c(c1)cc([nH]2)C(=O)NN
• InChI: InChI=1S/C11H13N3O2/c1-2-16-8-3-4-9-7(5-8)6-10(13-9)11(15)14-12/h3-6,13H,2,12H2,1H3,(H,14,15)
• InChIKey: ONOLNCQRLCOPCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 5-ethoxy-1H-indole-2-carbohydrazide
• Synonyms: 5-Ethoxy-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD07364652
• PubChem SID: 160999399
• PubChem CID: 4777931

CALCULATED PROPERTIES

• Acid pKa: 12.498838
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.74426466
• LogD (pH = 7.4): 0.74529403
• Log P: 0.74531025
• Molar Refractivity: 61.7963 cm^3
• Polarizability: 24.151245 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false