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

• ChemBase ID: 13442
• Molecular Formular: C11H11N3O4
• Molecular Mass: 249.22274
• Monoisotopic Mass: 249.07495585
• SMILES: [nH]1c(c(c2cc(ccc12)[N+](=O)[O-])CCN)C(=O)O
• Canonical SMILES: NCCc1c([nH]c2c1cc(cc2)[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C11H11N3O4/c12-4-3-7-8-5-6(14(17)18)1-2-9(8)13-10(7)11(15)16/h1-2,5,13H,3-4,12H2,(H,15,16)
• InChIKey: XXZAXZCPUWUTNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00440647
• PubChem SID: 160976749
• PubChem CID: 3152654

CALCULATED PROPERTIES

• Acid pKa: 3.3237891
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2609552
• LogD (pH = 7.4): -1.2608689
• Log P: -1.2593831
• Molar Refractivity: 64.8313 cm^3
• Polarizability: 24.892673 Å^3
• Polar Surface Area: 124.93 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false