5,6-dimethoxy-2-phenyl-1H-indole

• ChemBase ID: 295669
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: COc1cc2cc([nH]c2cc1OC)c1ccccc1
• Canonical SMILES: COc1cc2[nH]c(cc2cc1OC)c1ccccc1
• InChI: InChI=1S/C16H15NO2/c1-18-15-9-12-8-13(11-6-4-3-5-7-11)17-14(12)10-16(15)19-2/h3-10,17H,1-2H3
• InChIKey: VXTHRFKFXIWSTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethoxy-2-phenyl-1H-indole
• IUPAC Traditional name: 5,6-dimethoxy-2-phenyl-1H-indole
• Synonyms: 5,6-Dimethoxy-2-phenylindole; 5,6-二甲氧基-2-苯吲哚

Database IDs

• CAS Number: 62663-26-7
• MDL Number: MFCD00798603
• PubChem SID: 180681200
• PubChem CID: 4066504

CALCULATED PROPERTIES

• Acid pKa: 15.393102
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3238919
• LogD (pH = 7.4): 3.3238919
• Log P: 3.3238919
• Molar Refractivity: 75.0846 cm^3
• Polarizability: 31.625895 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%