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

• ChemBase ID: 223444
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: n1(c2c(cc1)c(OC)ccc2)CC(=O)NCC(=O)O
• Canonical SMILES: COc1cccc2c1ccn2CC(=O)NCC(=O)O
• InChI: InChI=1S/C13H14N2O4/c1-19-11-4-2-3-10-9(11)5-6-15(10)8-12(16)14-7-13(17)18/h2-6H,7-8H2,1H3,(H,14,16)(H,17,18)
• InChIKey: DXFMJZANIFYDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279354
• PubChem CID: 49652231

CALCULATED PROPERTIES

• Acid pKa: 3.70143
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2867125
• LogD (pH = 7.4): -2.7941837
• Log P: 0.5107127
• Molar Refractivity: 67.3925 cm^3
• Polarizability: 27.147532 Å^3
• Polar Surface Area: 80.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds