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

• ChemBase ID: 30156
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1([nH]c2c(c1CCN)cc(cc2)OC)C(=O)O
• Canonical SMILES: NCCc1c([nH]c2c1cc(OC)cc2)C(=O)O
• InChI: InChI=1S/C12H14N2O3/c1-17-7-2-3-10-9(6-7)8(4-5-13)11(14-10)12(15)16/h2-3,6,14H,4-5,13H2,1H3,(H,15,16)
• InChIKey: FBEQOUNJJYSFJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 52648-13-2
• MDL Number: MFCD00450677
• PubChem SID: 160993463
• PubChem CID: 698111

CALCULATED PROPERTIES

• Acid pKa: 3.3238266
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3586134
• LogD (pH = 7.4): -1.3580948
• Log P: -1.3570166
• Molar Refractivity: 63.9698 cm^3
• Polarizability: 25.510336 Å^3
• Polar Surface Area: 88.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%
• Classification: Derivatives & analogs of Natural Compounds