3-{2-[(triphenylmethyl)amino]ethyl}-1H-indol-5-ol

• ChemBase ID: 54846
• Molecular Formular: C29H26N2O
• Molecular Mass: 418.52954
• Monoisotopic Mass: 418.20451346
• SMILES: c1cc2c(cc1O)c(c[nH]2)CCNC(c1ccccc1)(c1ccccc1)c1ccccc1
• Canonical SMILES: Oc1ccc2c(c1)c(CCNC(c1ccccc1)(c1ccccc1)c1ccccc1)c[nH]2
• InChI: InChI=1S/C29H26N2O/c32-26-16-17-28-27(20-26)22(21-30-28)18-19-31-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-17,20-21,30-32H,18-19H2
• InChIKey: MCOUNTOHDVPWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(triphenylmethyl)amino]ethyl}-1H-indol-5-ol
• IUPAC Traditional name: 3-{2-[(triphenylmethyl)amino]ethyl}-1H-indol-5-ol
• Synonyms: 3-[2-(Tritylamino)ethyl]-1H-indol-5-ol; 3-(2-(tritylamino)ethyl)-1H-indol-5-ol

Database IDs

• MDL Number: MFCD00337278
• PubChem SID: 162059609
• PubChem CID: 2827381

CALCULATED PROPERTIES

• Acid pKa: 9.645804
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 3.7571006
• LogD (pH = 7.4): 5.2586026
• Log P: 6.414211
• Molar Refractivity: 132.1786 cm^3
• Polarizability: 52.067673 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false