(2R)-4-(1-methoxy-1H-indol-3-yl)-2-methylbutan-1-ol

• ChemBase ID: 304319
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c1ccc2c(c1)n(cc2CC[C@H](CO)C)OC
• Canonical SMILES: OC[C@@H](CCc1cn(c2c1cccc2)OC)C
• InChI: InChI=1S/C14H19NO2/c1-11(10-16)7-8-12-9-15(17-2)14-6-4-3-5-13(12)14/h3-6,9,11,16H,7-8,10H2,1-2H3/t11-/m1/s1
• InChIKey: FGYVMFMFZWJGDY-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(1-methoxy-1H-indol-3-yl)-2-methylbutan-1-ol
• IUPAC Traditional name: (2R)-4-(1-methoxyindol-3-yl)-2-methylbutan-1-ol
• Synonyms: Paniculidine B

Database IDs

• CAS Number: 97399-94-5

CALCULATED PROPERTIES

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.479879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.553085
• LogD (pH = 7.4): 2.553085
• Log P: 2.553085
• Molar Refractivity: 70.0466 cm^3
• Polarizability: 27.82749 Å^3
• Polar Surface Area: 34.39 Å^2

PROPERTIES

Physical Property

• Apperance: Oil