5-(isothiocyanatomethyl)-2-methyl-1H-indole

• ChemBase ID: 115699
• Molecular Formular: C11H10N2S
• Molecular Mass: 202.2755
• Monoisotopic Mass: 202.05646933
• SMILES: [nH]1c(cc2c1ccc(c2)CN=C=S)C
• Canonical SMILES: S=C=NCc1ccc2c(c1)cc([nH]2)C
• InChI: InChI=1S/C11H10N2S/c1-8-4-10-5-9(6-12-7-14)2-3-11(10)13-8/h2-5,13H,6H2,1H3
• InChIKey: JJFUZUQJWWTFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(isothiocyanatomethyl)-2-methyl-1H-indole
• IUPAC Traditional name: 5-(isothiocyanatomethyl)-2-methyl-1H-indole
• Synonyms: 5-(Isothiocyanatomethyl)-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD16652917
• PubChem SID: 162100364
• PubChem CID: 33678169

CALCULATED PROPERTIES

• Acid pKa: 16.582987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0924466
• LogD (pH = 7.4): 3.0924466
• Log P: 3.0924466
• Molar Refractivity: 62.1779 cm^3
• Polarizability: 24.940655 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.236

Product Information

• Purity: 95+%