5-fluoro-3-methyl-1H-indole-2-carbohydrazide

• ChemBase ID: 58643
• Molecular Formular: C10H10FN3O
• Molecular Mass: 207.2043032
• Monoisotopic Mass: 207.08079018
• SMILES: [nH]1c(c(c2c1ccc(c2)F)C)C(=O)NN
• Canonical SMILES: NNC(=O)c1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C10H10FN3O/c1-5-7-4-6(11)2-3-8(7)13-9(5)10(15)14-12/h2-4,13H,12H2,1H3,(H,14,15)
• InChIKey: UZZQYWQFPBJNPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-3-methyl-1H-indole-2-carbohydrazide
• IUPAC Traditional name: 5-fluoro-3-methyl-1H-indole-2-carbohydrazide
• Synonyms: 5-Fluoro-3-methyl-1H-indole-2-carbohydrazide

Database IDs

• MDL Number: MFCD15146560
• PubChem SID: 162063406
• PubChem CID: 46318415

CALCULATED PROPERTIES

• Acid pKa: 13.413474
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2011174
• LogD (pH = 7.4): 1.2022816
• Log P: 1.2022969
• Molar Refractivity: 55.8421 cm^3
• Polarizability: 21.221207 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false