4-[2-(1H-indol-3-yl)acetamido]butanoic acid

• ChemBase ID: 30084
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(c[nH]c2c1cccc2)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cc1c[nH]c2c1cccc2)NCCCC(=O)O
• InChI: InChI=1S/C14H16N2O3/c17-13(15-7-3-6-14(18)19)8-10-9-16-12-5-2-1-4-11(10)12/h1-2,4-5,9,16H,3,6-8H2,(H,15,17)(H,18,19)
• InChIKey: YIRRJYRZTYCDRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-indol-3-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(1H-indol-3-yl)acetamido]butanoic acid
• Synonyms: 4-(2-1H-Indol-3-yl-acetylamino)-butyric acid

Database IDs

• MDL Number: MFCD01593582
• PubChem SID: 160993391
• PubChem CID: 3125604

CALCULATED PROPERTIES

• Acid pKa: 4.4462748
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.041096967
• LogD (pH = 7.4): -1.7217588
• Log P: 1.1301467
• Molar Refractivity: 70.71 cm^3
• Polarizability: 28.292185 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false