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

• ChemBase ID: 78126
• Molecular Formular: C15H13N
• Molecular Mass: 207.27042
• Monoisotopic Mass: 207.10479942
• SMILES: [nH]1c2ccc(cc2cc1c1ccccc1)C
• Canonical SMILES: Cc1ccc2c(c1)cc([nH]2)c1ccccc1
• InChI: InChI=1S/C15H13N/c1-11-7-8-14-13(9-11)10-15(16-14)12-5-3-2-4-6-12/h2-10,16H,1H3
• InChIKey: JPFTUUXPCFNLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-phenyl-1H-indole
• IUPAC Traditional name: 5-methyl-2-phenyl-1H-indole
• Synonyms: (5-Methyl-1H-indol-2-yl)benzene; 5-Methyl-2-phenyl-1H-indole

Database IDs

• CAS Number: 13228-36-9
• PubChem SID: 162042947
• PubChem CID: 83247

CALCULATED PROPERTIES

• Acid pKa: 15.35649
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 4.1526556
• LogD (pH = 7.4): 4.1526556
• Log P: 4.1526556
• Molar Refractivity: 67.1994 cm^3
• Polarizability: 28.554785 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212°C
• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant