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

• ChemBase ID: 14422
• Molecular Formular: C18H19N3O
• Molecular Mass: 293.36296
• Monoisotopic Mass: 293.15281224
• SMILES: c12c(CC(C(=O)NCc3ccccc3)N)c[nH]c1cccc2
• Canonical SMILES: NC(C(=O)NCc1ccccc1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O/c19-16(18(22)21-11-13-6-2-1-3-7-13)10-14-12-20-17-9-5-4-8-15(14)17/h1-9,12,16,20H,10-11,19H2,(H,21,22)
• InChIKey: LTLVOJXXQDFIPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-benzyl-3-(1H-indol-3-yl)propanamide
• IUPAC Traditional name: 2-amino-N-benzyl-3-(1H-indol-3-yl)propanamide
• Synonyms: 2-Amino-N-benzyl-3-(1H-indol-3-yl)-propionamide

Database IDs

• MDL Number: MFCD02609279
• PubChem SID: 160977729
• PubChem CID: 3143286

CALCULATED PROPERTIES

• Acid pKa: 15.510297
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.040006086
• LogD (pH = 7.4): 1.6544389
• Log P: 2.3175836
• Molar Refractivity: 87.5343 cm^3
• Polarizability: 35.28674 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds