1-ethyl-2-phenyl-1H-indole

• ChemBase ID: 74540
• Molecular Formular: C16H15N
• Molecular Mass: 221.297
• Monoisotopic Mass: 221.12044949
• SMILES: n1(c2c(cccc2)cc1c1ccccc1)CC
• Canonical SMILES: CCn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H15N/c1-2-17-15-11-7-6-10-14(15)12-16(17)13-8-4-3-5-9-13/h3-12H,2H2,1H3
• InChIKey: RAKSXVONTIQCGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-phenyl-1H-indole
• IUPAC Traditional name: 1-ethyl-2-phenylindole
• Synonyms: 1-Ethyl-2-phenyl-1H-indole; 1-Ethyl-2-phenylindole; 1-乙基-2-苯基吲哚 98%

Database IDs

• CAS Number: 13228-39-2
• EC Number: 236-199-8
• MDL Number: MFCD00031481
• Beilstein Number: 168581
• PubChem SID: 162039459
• PubChem CID: 83248

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2197185
• LogD (pH = 7.4): 4.2197185
• Log P: 4.2197185
• Molar Refractivity: 71.8035 cm^3
• Polarizability: 30.393456 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85-86°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%