1-(1H-indol-3-yl)propan-1-one

• ChemBase ID: 53518
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CC
• Canonical SMILES: CCC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO/c1-2-11(13)9-7-12-10-6-4-3-5-8(9)10/h3-7,12H,2H2,1H3
• InChIKey: KMVYYLYKRGELJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 1-(1H-indol-3-yl)propan-1-one
• Synonyms: 1-(1H-Indol-3-yl)-1-propanone; 1-(1H-indol-3-yl)propan-1-one

Database IDs

• CAS Number: 22582-68-9
• MDL Number: MFCD00085615
• PubChem SID: 162058281
• PubChem CID: 89761

CALCULATED PROPERTIES

• Acid pKa: 13.369778
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3301911
• LogD (pH = 7.4): 2.3301907
• Log P: 2.3301911
• Molar Refractivity: 52.1742 cm^3
• Polarizability: 21.168194 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false