2-[4-(1H-indol-3-yl)butanamido]acetic acid

• ChemBase ID: 217647
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: [nH]1cc(c2c1cccc2)CCCC(=O)NCC(=O)O
• Canonical SMILES: O=C(NCC(=O)O)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H16N2O3/c17-13(16-9-14(18)19)7-3-4-10-8-15-12-6-2-1-5-11(10)12/h1-2,5-6,8,15H,3-4,7,9H2,(H,16,17)(H,18,19)
• InChIKey: GJEOYTHXLPOXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-indol-3-yl)butanamido]acetic acid
• IUPAC Traditional name: [4-(1H-indol-3-yl)butanamido]acetic acid

Database IDs

• PubChem SID: 164273557
• PubChem CID: 16407645

CALCULATED PROPERTIES

• Acid pKa: 4.032361
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.015169214
• LogD (pH = 7.4): -1.6466064
• Log P: 1.4936101
• Molar Refractivity: 70.4576 cm^3
• Polarizability: 28.29307 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds