3-methanehydrazonoyl-2-methyl-1H-indole

• ChemBase ID: 806187
• Molecular Formular: C10H11N3
• Molecular Mass: 173.21444
• Monoisotopic Mass: 173.09529737
• SMILES: c1(c(c2ccccc2[nH]1)C=NN)C
• Canonical SMILES: NN=Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C10H11N3/c1-7-9(6-12-11)8-4-2-3-5-10(8)13-7/h2-6,13H,11H2,1H3
• InChIKey: ZPOFVVLMERAHBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanehydrazonoyl-2-methyl-1H-indole
• IUPAC Traditional name: 3-methanehydrazonoyl-2-methyl-1H-indole
• Synonyms: 3-(HYDRAZONOMETHYL)-2-METHYL-1H-INDOLE

Database IDs

• CAS Number: 1196482-65-1

CALCULATED PROPERTIES

• Acid pKa: 15.234197
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6711799
• LogD (pH = 7.4): 1.6998788
• Log P: 1.7002573
• Molar Refractivity: 55.4194 cm^3
• Polarizability: 21.343134 Å^3
• Polar Surface Area: 54.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%