1-methyl-2-phenyl-1H-indole

• ChemBase ID: 74541
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: n1(c(cc2c1cccc2)c1ccccc1)C
• Canonical SMILES: Cn1c(cc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C15H13N/c1-16-14-10-6-5-9-13(14)11-15(16)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: SFWZZSXCWQTORH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-1H-indole
• IUPAC Traditional name: 1-methyl-2-phenylindole
• Synonyms: N-Methyl-2-phenyl indole; NSC 63793; 1-Methyl-2-phenylindole; 1-methyl-2-phenyl-1H-indole; 1-甲基-2-苯基吲哚

Database IDs

• CAS Number: 3558-24-5
• EC Number: 222-618-1
• MDL Number: MFCD00022892
• Beilstein Number: 148770
• PubChem SID: 162039460; 24865277
• PubChem CID: 77095

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8629103
• LogD (pH = 7.4): 3.8629103
• Log P: 3.8629103
• Molar Refractivity: 67.0549 cm^3
• Polarizability: 28.55276 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98-100 °C(lit.); 98-99°C

Safety Information

• German water hazard class: 3
• TSCA Listed: 是
• Storage Temperature: 2-8°C

Product Information

• Purity: ~99% (HPLC); 98%; 99%
• Empirical Formula (Hill Notation): C15H13N

DETAILS

Sigma Aldrich - M1164

Application
Reactant for preparation of:
• Cyano indoles1
• Difluorohydroxy indoles2Reactant for:
• Carboxylation of indoles3
• Allylation of indoles4
• Formylation of indoles5
• Nitrosylation of indoles5

Sigma Aldrich - 404888

Packaging
10, 50 g in glass bottle
Application
Reactant for preparation of:
• Cyano indoles1
• Difluorohydroxy indoles2Reactant for:
• Carboxylation of indoles3
• Allylation of indoles4
• Formylation of indoles5
• Nitrosylation of indoles5