4,5,6,7-tetrahydro-1H-indol-7-one

• ChemBase ID: 277725
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: c12c(cc[nH]1)CCCC2=O
• Canonical SMILES: O=C1CCCc2c1[nH]cc2
• InChI: InChI=1S/C8H9NO/c10-7-3-1-2-6-4-5-9-8(6)7/h4-5,9H,1-3H2
• InChIKey: HBNLHFPGBPXSNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1H-indol-7-one
• IUPAC Traditional name: 1,4,5,6-tetrahydroindol-7-one
• Synonyms: 4,5,6,7-tetrahydro-1H-indol-7-one

Database IDs

• MDL Number: MFCD01548788
• PubChem SID: 164333635
• PubChem CID: 11116121

CALCULATED PROPERTIES

• Acid pKa: 13.778871
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2810099
• LogD (pH = 7.4): 1.2810097
• Log P: 1.2810099
• Molar Refractivity: 38.963 cm^3
• Polarizability: 14.725289 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 1.139

Product Information

• Purity: 95%