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

• ChemBase ID: 14658
• Molecular Formular: C11H11BrN2O2
• Molecular Mass: 283.12124
• Monoisotopic Mass: 282.0003896
• SMILES: c12c(c([nH]c1ccc(c2)Br)C(=O)O)CCN
• Canonical SMILES: NCCc1c(C(=O)O)[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C11H11BrN2O2/c12-6-1-2-9-8(5-6)7(3-4-13)10(14-9)11(15)16/h1-2,5,14H,3-4,13H2,(H,15,16)
• InChIKey: UVVYWTHMYHGKOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00458333
• PubChem SID: 160977965
• PubChem CID: 762789

CALCULATED PROPERTIES

• Acid pKa: 3.3225572
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.43218157
• LogD (pH = 7.4): -0.43180278
• Log P: -0.43064353
• Molar Refractivity: 65.1294 cm^3
• Polarizability: 25.756752 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Classification: Derivatives & analogs of Natural Compounds