5-methoxy-1-methyl-1H-indole-2-carbohydrazide

• ChemBase ID: 36097
• Molecular Formular: C11H13N3O2
• Molecular Mass: 219.23982
• Monoisotopic Mass: 219.10077667
• SMILES: n1(c(cc2c1ccc(c2)OC)C(=O)NN)C
• Canonical SMILES: NNC(=O)c1cc2c(n1C)ccc(c2)OC
• InChI: InChI=1S/C11H13N3O2/c1-14-9-4-3-8(16-2)5-7(9)6-10(14)11(15)13-12/h3-6H,12H2,1-2H3,(H,13,15)
• InChIKey: JYIIJINVHFLVKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 5-methoxy-1-methylindole-2-carbohydrazide
• Synonyms: 5-Methoxy-1-methyl-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD00449859
• PubChem SID: 160999404
• PubChem CID: 873486

CALCULATED PROPERTIES

• Acid pKa: 15.455251
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6111527
• LogD (pH = 7.4): 0.6121654
• Log P: 0.6121783
• Molar Refractivity: 61.9444 cm^3
• Polarizability: 24.070309 Å^3
• Polar Surface Area: 69.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false