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

• ChemBase ID: 812313
• Molecular Formular: C9H11NO
• Molecular Mass: 149.18974
• Monoisotopic Mass: 149.08406398
• SMILES: c1(cc2C(=O)CCCc2[nH]1)C
• Canonical SMILES: O=C1CCCc2c1cc([nH]2)C
• InChI: InChI=1S/C9H11NO/c1-6-5-7-8(10-6)3-2-4-9(7)11/h5,10H,2-4H2,1H3
• InChIKey: HJIYEKHYUGHTAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 2-methyl-1,5,6,7-tetrahydroindol-4-one
• Synonyms: 1,5,6,7-TETRAHYDRO-2-METHYL-4H-INDOL-4-ONE

Database IDs

• CAS Number: 35308-68-0

CALCULATED PROPERTIES

• Acid pKa: 14.586449
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.3246638
• LogD (pH = 7.4): 1.3246638
• Log P: 1.3246638
• Molar Refractivity: 44.2667 cm^3
• Polarizability: 16.48897 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%