3-(2-amino-1H-indol-3-yl)propanamide

• ChemBase ID: 797529
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: C(=O)(CCc1c([nH]c2c1cccc2)N)N
• Canonical SMILES: NC(=O)CCc1c(N)[nH]c2c1cccc2
• InChI: InChI=1S/C11H13N3O/c12-10(15)6-5-8-7-3-1-2-4-9(7)14-11(8)13/h1-4,14H,5-6,13H2,(H2,12,15)
• InChIKey: PYNRZIOCFYJJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1H-indol-3-yl)propanamide
• IUPAC Traditional name: 3-(2-amino-1H-indol-3-yl)propanamide
• Synonyms: (S)-alpha-amino-1H-indole-3-propionamide

Database IDs

• CAS Number: 20696-57-5

CALCULATED PROPERTIES

• Polarizability: 23.404682 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.129
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 0.6016022
• LogD (pH = 7.4): 0.6076693
• Log P: 0.6077472
• Molar Refractivity: 58.829 cm^3

PROPERTIES

Product Information

• Purity: 97%