methyl (2R)-4-(1H-indol-3-yl)-2-methylbutanoate

• ChemBase ID: 304284
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: c1ccc2c(c1)[nH]cc2CC[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](CCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C14H17NO2/c1-10(14(16)17-2)7-8-11-9-15-13-6-4-3-5-12(11)13/h3-6,9-10,15H,7-8H2,1-2H3/t10-/m1/s1
• InChIKey: OSINFMIOMWBGDS-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-4-(1H-indol-3-yl)-2-methylbutanoate
• IUPAC Traditional name: methyl (2R)-4-(1H-indol-3-yl)-2-methylbutanoate
• Synonyms: Paniculidine A

Database IDs

• CAS Number: 97399-93-4

CALCULATED PROPERTIES

• Acid pKa: 16.170803
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2877738
• LogD (pH = 7.4): 3.2877738
• Log P: 3.2877738
• Molar Refractivity: 66.9977 cm^3
• Polarizability: 27.36674 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Oil