3-(2-hydrazinylethyl)-5-methoxy-1H-indole

• ChemBase ID: 799621
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: c1c(c2cc(ccc2[nH]1)OC)CCNN
• Canonical SMILES: NNCCc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C11H15N3O/c1-15-9-2-3-11-10(6-9)8(7-13-11)4-5-14-12/h2-3,6-7,13-14H,4-5,12H2,1H3
• InChIKey: CFSISGDYEZEMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydrazinylethyl)-5-methoxy-1H-indole
• IUPAC Traditional name: 3-(2-hydrazinylethyl)-5-methoxy-1H-indole
• Synonyms: 3-(2-hydrazinylethyl)-5-methoxy-1H-indole

Database IDs

• CAS Number: 887593-64-8

CALCULATED PROPERTIES

• Acid pKa: 17.427586
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.769626
• LogD (pH = 7.4): 1.1366993
• Log P: 1.1441108
• Molar Refractivity: 71.813 cm^3
• Polarizability: 24.53441 Å^3
• Polar Surface Area: 63.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%