2-(benzylamino)-2-(1H-indol-3-yl)acetic acid

• ChemBase ID: 120013
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c[nH]c2c1cccc2)C(NCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1c[nH]c2c1cccc2)NCc1ccccc1
• InChI: InChI=1S/C17H16N2O2/c20-17(21)16(19-10-12-6-2-1-3-7-12)14-11-18-15-9-5-4-8-13(14)15/h1-9,11,16,18-19H,10H2,(H,20,21)
• InChIKey: BJDDLDRDCPAFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylamino)-2-(1H-indol-3-yl)acetic acid
• IUPAC Traditional name: (benzylamino)(1H-indol-3-yl)acetic acid
• Synonyms: 2-(benzylamino)-2-(1H-indol-3-yl)acetic acid

Database IDs

• PubChem SID: 162214366
• PubChem CID: 19796669

CALCULATED PROPERTIES

• Acid pKa: 1.9820641
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.5743858
• LogD (pH = 7.4): 0.57051873
• Log P: 0.57435054
• Molar Refractivity: 80.835 cm^3
• Polarizability: 32.711094 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds