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

• ChemBase ID: 304302
• Molecular Formular: C13H17NO
• Molecular Mass: 203.28018
• Monoisotopic Mass: 203.13101417
• SMILES: c1ccc2c(c1)[nH]cc2CC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C13H17NO/c1-10(9-15)6-7-11-8-14-13-5-3-2-4-12(11)13/h2-5,8,10,14-15H,6-7,9H2,1H3/t10-/m1/s1
• InChIKey: OJDRKMFRRDQIRV-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-4-(1H-indol-3-yl)-2-methylbutan-1-ol
• IUPAC Traditional name: (2R)-4-(1H-indol-3-yl)-2-methylbutan-1-ol
• Synonyms: N-Demethoxypaniculidine B; Paniculidine C

Database IDs

• CAS Number: 97399-95-6

CALCULATED PROPERTIES

• Acid pKa: 15.4736185
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.8474295
• LogD (pH = 7.4): 2.8474295
• Log P: 2.8474295
• Molar Refractivity: 62.389 cm^3
• Polarizability: 25.345348 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil