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

• ChemBase ID: 53122
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: [nH]1ccc2CC(=O)CCc12
• Canonical SMILES: O=C1CCc2c(C1)cc[nH]2
• InChI: InChI=1S/C8H9NO/c10-7-1-2-8-6(5-7)3-4-9-8/h3-4,9H,1-2,5H2
• InChIKey: CUHBSXKECYLHTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 35419-02-4
• MDL Number: MFCD12923790
• PubChem SID: 162057885
• PubChem CID: 21823464

CALCULATED PROPERTIES

• Acid pKa: 15.752648
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.09026
• LogD (pH = 7.4): 1.09026
• Log P: 1.09026
• Molar Refractivity: 38.9719 cm^3
• Polarizability: 14.738469 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%