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

• ChemBase ID: 294728
• Molecular Formular: C11H13N3O
• Molecular Mass: 203.24042
• Monoisotopic Mass: 203.10586205
• SMILES: O=C(N)C(N)Cc1c[nH]c2c1cccc2
• Canonical SMILES: NC(=O)C(Cc1c[nH]c2c1cccc2)N
• InChI: InChI=1S/C11H13N3O/c12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10/h1-4,6,9,14H,5,12H2,(H2,13,15)
• InChIKey: JLSKPBDKNIXMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: tryptophan amide
• Synonyms: 2-Amino-3-(1H-indol-3-yl)propanamide

Database IDs

• CAS Number: 6720-02-1
• MDL Number: MFCD03826622
• PubChem SID: 180680259
• PubChem CID: 89366

CALCULATED PROPERTIES

• Acid pKa: 15.949795
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -1.994071
• LogD (pH = 7.4): -0.2996021
• Log P: 0.36943445
• Molar Refractivity: 58.025 cm^3
• Polarizability: 23.807716 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%