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

• ChemBase ID: 64941
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: C1CCc2n(ccc2C1=O)C
• Canonical SMILES: O=C1CCCc2c1ccn2C
• InChI: InChI=1S/C9H11NO/c1-10-6-5-7-8(10)3-2-4-9(7)11/h5-6H,2-4H2,1H3
• InChIKey: DZQFXLPORSTNMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 1-methyl-6,7-dihydro-5H-indol-4-one
• Synonyms: 6,7-Dihydro-1-methyl-1H-indol-4(5H)-one; 1-Methyl-6,7-dihydro-1H-indol-4(5H)-one

Database IDs

• CAS Number: 51471-08-0
• MDL Number: MFCD01444760
• PubChem SID: 162030680
• PubChem CID: 280226

CALCULATED PROPERTIES

• Acid pKa: 16.356997
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.3487785
• LogD (pH = 7.4): 1.3487785
• Log P: 1.3487785
• Molar Refractivity: 44.0137 cm^3
• Polarizability: 16.485765 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%