1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one

• ChemBase ID: 82715
• Molecular Formular: C10H11NO
• Molecular Mass: 161.20044
• Monoisotopic Mass: 161.08406398
• SMILES: N1(c2ccccc2CC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCc2c1cccc2
• InChI: InChI=1S/C10H11NO/c1-8(12)11-7-6-9-4-2-3-5-10(9)11/h2-5H,6-7H2,1H3
• InChIKey: RNTCWULFNYNFGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,3-dihydroindol-1-yl)ethanone
• Synonyms: 1-(Indolin-1-yl)ethanone; 1-(2,3-dihydro-1H-indol-1-yl)ethan-1-one; 1-Acetylindoline; N-乙酰基吲哚啉

Database IDs

• CAS Number: 16078-30-1
• MDL Number: MFCD00022908
• PubChem SID: 24863664; 162069834
• PubChem CID: 27673

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.1149107
• LogD (pH = 7.4): 1.1149107
• Log P: 1.1149107
• Molar Refractivity: 47.3465 cm^3
• Polarizability: 18.15795 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102-104 °C(lit.)

Safety Information

• RTECS: NM1892500
• German water hazard class: 3

Product Information

• Purity: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H11NO

DETAILS

Sigma Aldrich - 379492

Packaging
5 g in glass bottle
Application

• Reactant for preparation of triazolothiadiazepine dioxide derivatives1
• Reactant for preparation of halo-substituted aromatic amides2
• Reactant for preparation of [[(phenyl)piperazinyl]alkyl]indolyl]ethanone and [[[(phenoxyethyl)piperazinyl]alkyl]indolyl]ethanone derivatives as α1-adrenoreceptor antagonists3
• Reactant for synthesis of naphthalenedione derivatives as antimycobacterial agents4
• Reactant for regioselective ortho Suzuki-Miyaura coupling reaction5