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

• ChemBase ID: 14421
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(CC(C(=O)NCc3ccco3)N)c[nH]c1cccc2
• Canonical SMILES: O=C(C(Cc1c[nH]c2c1cccc2)N)NCc1ccco1
• InChI: InChI=1S/C16H17N3O2/c17-14(16(20)19-10-12-4-3-7-21-12)8-11-9-18-15-6-2-1-5-13(11)15/h1-7,9,14,18H,8,10,17H2,(H,19,20)
• InChIKey: FQLXKOCHDBPFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02373689
• PubChem SID: 160977728
• PubChem CID: 582509

CALCULATED PROPERTIES

• Acid pKa: 13.33706
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -0.979727
• LogD (pH = 7.4): 0.71471274
• Log P: 1.3778303
• Molar Refractivity: 79.9252 cm^3
• Polarizability: 32.091045 Å^3
• Polar Surface Area: 84.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds