5-phenyl-1H-indole

• ChemBase ID: 255895
• Molecular Formular: C14H11N
• Molecular Mass: 193.24384
• Monoisotopic Mass: 193.08914936
• SMILES: c12cc(ccc1[nH]cc2)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C14H11N/c1-2-4-11(5-3-1)12-6-7-14-13(10-12)8-9-15-14/h1-10,15H
• InChIKey: LPYXADUZSWBHCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-1H-indole
• IUPAC Traditional name: 5-phenyl-1H-indole
• Synonyms: 5-phenyl-1H-indole

Database IDs

• CAS Number: 66616-72-6
• MDL Number: MFCD06801971
• PubChem SID: 164311805
• PubChem CID: 11458210

CALCULATED PROPERTIES

• Acid pKa: 16.399227
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.7192333
• LogD (pH = 7.4): 3.7192333
• Log P: 3.7192333
• Molar Refractivity: 62.2807 cm^3
• Polarizability: 26.810581 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.02

Product Information

• Purity: 95%