2-amino-5-fluoro-6-nitro-1H-indole-3-carboxamide

• ChemBase ID: 253536
• Molecular Formular: C9H7FN4O3
• Molecular Mass: 238.1752832
• Monoisotopic Mass: 238.05021832
• SMILES: c1(c([nH]c2c1cc(c([N+](=O)[O-])c2)F)N)C(=O)N
• Canonical SMILES: [O-][N+](=O)c1cc2[nH]c(c(c2cc1F)C(=O)N)N
• InChI: InChI=1S/C9H7FN4O3/c10-4-1-3-5(2-6(4)14(16)17)13-8(11)7(3)9(12)15/h1-2,13H,11H2,(H2,12,15)
• InChIKey: XDKKNTPKFHOZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-fluoro-6-nitro-1H-indole-3-carboxamide
• IUPAC Traditional name: 2-amino-5-fluoro-6-nitro-1H-indole-3-carboxamide
• Synonyms: 2-amino-5-fluoro-6-nitro-1H-indole-3-carboxamide

Database IDs

• MDL Number: MFCD09040571
• PubChem SID: 164309446
• PubChem CID: 15751530

CALCULATED PROPERTIES

• Acid pKa: 10.850931
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9156896
• LogD (pH = 7.4): 0.9155643
• Log P: 0.9156993
• Molar Refractivity: 57.7177 cm^3
• Polarizability: 21.191622 Å^3
• Polar Surface Area: 130.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%