3-(2-aminoethyl)-5-ethoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 18604
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: c1([nH]c2c(c1CCN)cc(cc2)OCC)C(=O)O
• Canonical SMILES: NCCc1c([nH]c2c1cc(OCC)cc2)C(=O)O
• InChI: InChI=1S/C13H16N2O3/c1-2-18-8-3-4-11-10(7-8)9(5-6-14)12(15-11)13(16)17/h3-4,7,15H,2,5-6,14H2,1H3,(H,16,17)
• InChIKey: PADHQPDKPCPQGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminoethyl)-5-ethoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-(2-aminoethyl)-5-ethoxy-1H-indole-2-carboxylic acid
• Synonyms: 3-(2-Amino-ethyl)-5-ethoxy-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD00544193
• PubChem SID: 160981911
• PubChem CID: 744870

CALCULATED PROPERTIES

• LogD (pH = 5.5): -1.0018053
• LogD (pH = 7.4): -1.0012887
• Log P: -1.0002092
• Molar Refractivity: 68.7184 cm^3
• Polarizability: 27.351805 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.3238125
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false