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

• ChemBase ID: 11623
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: c1(c(c2c([nH]1)ccc(c2)F)N)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1N)cc(cc2)F
• InChI: InChI=1S/C10H9FN2O2/c1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9/h2-4,13H,12H2,1H3
• InChIKey: NPLGYDWUOAONMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-fluoro-1H-indole-2-carboxylate
• Synonyms: 3-Amino-5-fluoro-1H-indole-2-carboxylic acid methyl ester; Methyl 3-amino-5-fluoro-1H-indole-2-carboxylate

Database IDs

• CAS Number: 436088-83-4
• MDL Number: MFCD03446209
• PubChem SID: 160974930
• PubChem CID: 796235

CALCULATED PROPERTIES

• Polarizability: 20.775372 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.260714
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9592619
• LogD (pH = 7.4): 1.9592618
• Log P: 1.9592619
• Molar Refractivity: 53.9641 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false