methyl 4-bromo-7-fluoro-1H-indole-2-carboxylate

• ChemBase ID: 245825
• Molecular Formular: C10H7BrFNO2
• Molecular Mass: 272.0704832
• Monoisotopic Mass: 270.96441869
• SMILES: [nH]1c(cc2c1c(ccc2Br)F)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1)c(Br)ccc2F
• InChI: InChI=1S/C10H7BrFNO2/c1-15-10(14)8-4-5-6(11)2-3-7(12)9(5)13-8/h2-4,13H,1H3
• InChIKey: VHQGCQIAMPJJOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-7-fluoro-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-bromo-7-fluoro-1H-indole-2-carboxylate
• Synonyms: methyl 4-bromo-7-fluoro-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD23144157
• PubChem SID: 164301735
• PubChem CID: 71757808

CALCULATED PROPERTIES

• Acid pKa: 9.307422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.906881
• LogD (pH = 7.4): 2.9022567
• Log P: 2.9069405
• Molar Refractivity: 56.8865 cm^3
• Polarizability: 22.530493 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.594

Product Information

• Purity: 95%