1-(1H-indol-3-yl)propan-2-one

• ChemBase ID: 104184
• Molecular Formular: C11H11NO
• Molecular Mass: 173.21114
• Monoisotopic Mass: 173.08406398
• SMILES: CC(=O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CC(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C11H11NO/c1-8(13)6-9-7-12-11-5-3-2-4-10(9)11/h2-5,7,12H,6H2,1H3
• InChIKey: LDVHYJKRIKBISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)propan-2-one
• IUPAC Traditional name: 3-indolylacetone
• Synonyms: 3-Indolylacetone; INDOLE-3-ACETONE

Database IDs

• CAS Number: 1201-26-9
• EC Number: 214-855-4
• PubChem SID: 162091795
• PubChem CID: 70989

CALCULATED PROPERTIES

• Acid pKa: 15.017858
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0393815
• LogD (pH = 7.4): 2.0393815
• Log P: 2.0393815
• Molar Refractivity: 52.0032 cm^3
• Polarizability: 21.1783 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02155024

Tan crystals.