methyl 3-amino-5-fluoro-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 35829
• Molecular Formular: C11H11FN2O2
• Molecular Mass: 222.2156432
• Monoisotopic Mass: 222.08045582
• SMILES: c1(n(c2c(c1N)cc(cc2)F)C)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)c2c(n1C)ccc(c2)F
• InChI: InChI=1S/C11H11FN2O2/c1-14-8-4-3-6(12)5-7(8)9(13)10(14)11(15)16-2/h3-5H,13H2,1-2H3
• InChIKey: JJWYWXHQVDPUSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-fluoro-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-fluoro-1-methylindole-2-carboxylate
• Synonyms: Methyl 3-amino-5-fluoro-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364552
• PubChem SID: 160999136
• PubChem CID: 4777686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1829379
• LogD (pH = 7.4): 2.1829379
• Log P: 2.1829379
• Molar Refractivity: 58.8608 cm^3
• Polarizability: 22.530842 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false