4,6,7-trimethoxy-1H-indole-2-carbohydrazide

• ChemBase ID: 36094
• Molecular Formular: C12H15N3O4
• Molecular Mass: 265.2652
• Monoisotopic Mass: 265.10625598
• SMILES: [nH]1c(cc2c1c(c(cc2OC)OC)OC)C(=O)NN
• Canonical SMILES: NNC(=O)c1cc2c([nH]1)c(OC)c(cc2OC)OC
• InChI: InChI=1S/C12H15N3O4/c1-17-8-5-9(18-2)11(19-3)10-6(8)4-7(14-10)12(16)15-13/h4-5,14H,13H2,1-3H3,(H,15,16)
• InChIKey: WIWGBQSUHAWLML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6,7-trimethoxy-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 4,6,7-trimethoxy-1H-indole-2-carbohydrazide
• Synonyms: 4,6,7-Trimethoxy-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD12027496
• PubChem SID: 160999401
• PubChem CID: 25219882

CALCULATED PROPERTIES

• Acid pKa: 11.52385
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.07199537
• LogD (pH = 7.4): 0.073116414
• Log P: 0.07315974
• Molar Refractivity: 69.9741 cm^3
• Polarizability: 27.376375 Å^3
• Polar Surface Area: 98.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false