(2R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide

• ChemBase ID: 120122
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](C(=O)NC)N
• Canonical SMILES: CNC(=O)[C@@H](Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C12H15N3O/c1-14-12(16)10(13)6-8-7-15-11-5-3-2-4-9(8)11/h2-5,7,10,15H,6,13H2,1H3,(H,14,16)/t10-/m1/s1
• InChIKey: YCTBLMQFTMPXBD-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide
• IUPAC Traditional name: (2R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide
• Synonyms: (R)-2-amino-3-(1H-indol-3-yl)-N-methylpropanamide

Database IDs

• PubChem SID: 162214475
• PubChem CID: 10800898

CALCULATED PROPERTIES

• Acid pKa: 15.759443
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.7650127
• LogD (pH = 7.4): -0.07056349
• Log P: 0.5931105
• Molar Refractivity: 62.9217 cm^3
• Polarizability: 25.653858 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true