N'-[(1H-indol-3-yl)methylidene]ethoxycarbohydrazide

• ChemBase ID: 815888
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: N(N=Cc1c[nH]c2c1cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)NN=Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)15-14-8-9-7-13-11-6-4-3-5-10(9)11/h3-8,13H,2H2,1H3,(H,15,16)
• InChIKey: VBGDKFQXGPPXFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(1H-indol-3-yl)methylidene]ethoxycarbohydrazide
• IUPAC Traditional name: N'-(1H-indol-3-ylmethylidene)ethoxycarbohydrazide
• Synonyms: ETHYL 2-((1H-INDOL-3-YL)METHYLENE)HYDRAZINECARBOXYLATE

Database IDs

• CAS Number: 15641-27-7

CALCULATED PROPERTIES

• Acid pKa: 10.650736
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1837878
• LogD (pH = 7.4): 2.183605
• Log P: 2.1838214
• Molar Refractivity: 65.0237 cm^3
• Polarizability: 25.513632 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%