3-(triphenylmethyl)-1H-indole

• ChemBase ID: 60148
• Molecular Formular: C27H21N
• Molecular Mass: 359.46234
• Monoisotopic Mass: 359.16739968
• SMILES: c1c(c2c([nH]1)cccc2)C(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1c[nH]c2c1cccc2)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C27H21N/c1-4-12-21(13-5-1)27(22-14-6-2-7-15-22,23-16-8-3-9-17-23)25-20-28-26-19-11-10-18-24(25)26/h1-20,28H
• InChIKey: REGAHGRRCZCIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(triphenylmethyl)-1H-indole
• IUPAC Traditional name: 3-(triphenylmethyl)-1H-indole
• Synonyms: 3-Trityl-1H-indole

Database IDs

• MDL Number: MFCD02173799
• PubChem SID: 162025889
• PubChem CID: 11068357

CALCULATED PROPERTIES

• Acid pKa: 16.0778
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 7.018476
• LogD (pH = 7.4): 7.018476
• Log P: 7.018476
• Molar Refractivity: 116.0954 cm^3
• Polarizability: 46.349503 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false