N'-[(2-methyl-1H-indol-3-yl)methylidene]ethoxycarbohydrazide

• ChemBase ID: 813556
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: N(N=Cc1c([nH]c2c1cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)NN=Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C13H15N3O2/c1-3-18-13(17)16-14-8-11-9(2)15-12-7-5-4-6-10(11)12/h4-8,15H,3H2,1-2H3,(H,16,17)
• InChIKey: CDUOVHDUHPJNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 113143-56-9

CALCULATED PROPERTIES

• Acid pKa: 10.650008
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.383341
• LogD (pH = 7.4): 2.3831658
• Log P: 2.3833828
• Molar Refractivity: 70.1734 cm^3
• Polarizability: 27.276724 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%