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

• ChemBase ID: 223061
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: n1(ccc2c1cccc2)CC(=O)NCCCC(=O)O
• Canonical SMILES: O=C(Cn1ccc2c1cccc2)NCCCC(=O)O
• InChI: InChI=1S/C14H16N2O3/c17-13(15-8-3-6-14(18)19)10-16-9-7-11-4-1-2-5-12(11)16/h1-2,4-5,7,9H,3,6,8,10H2,(H,15,17)(H,18,19)
• InChIKey: UZJHKVVBDHHAQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1H-indol-1-yl)acetamido]butanoic acid
• IUPAC Traditional name: 4-[2-(indol-1-yl)acetamido]butanoic acid

Database IDs

• PubChem SID: 164278971
• PubChem CID: 45490666

CALCULATED PROPERTIES

• Acid pKa: 4.467092
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12402998
• LogD (pH = 7.4): -1.641341
• Log P: 1.194058
• Molar Refractivity: 70.3837 cm^3
• Polarizability: 28.293531 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds