2-{[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}acetic acid

• ChemBase ID: 58455
• Molecular Formular: C14H16N2O4
• Molecular Mass: 276.28784
• Monoisotopic Mass: 276.111007
• SMILES: c1(ccc2[nH]cc(c2c1)CCNC(=O)C)OCC(=O)O
• Canonical SMILES: CC(=O)NCCc1c[nH]c2c1cc(OCC(=O)O)cc2
• InChI: InChI=1S/C14H16N2O4/c1-9(17)15-5-4-10-7-16-13-3-2-11(6-12(10)13)20-8-14(18)19/h2-3,6-7,16H,4-5,8H2,1H3,(H,15,17)(H,18,19)
• InChIKey: KNAACSRGEOSADH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}acetic acid
• IUPAC Traditional name: {[3-(2-acetamidoethyl)-1H-indol-5-yl]oxy}acetic acid
• Synonyms: ({3-[2-(Acetylamino)ethyl]-1H-indol-5-yl}oxy)-acetic acid

Database IDs

• MDL Number: MFCD04209645
• PubChem SID: 162063218
• PubChem CID: 892406

CALCULATED PROPERTIES

• Acid pKa: 3.9020157
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.97816247
• LogD (pH = 7.4): -2.5869558
• Log P: 0.6255961
• Molar Refractivity: 72.3645 cm^3
• Polarizability: 28.97938 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false