methyl 3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate

• ChemBase ID: 43534
• Molecular Formular: C12H9BrN2O2
• Molecular Mass: 293.11606
• Monoisotopic Mass: 291.98473954
• SMILES: c1ccc2c(c1)c(c(n2CC#N)C(=O)OC)Br
• Canonical SMILES: N#CCn1c2ccccc2c(c1C(=O)OC)Br
• InChI: InChI=1S/C12H9BrN2O2/c1-17-12(16)11-10(13)8-4-2-3-5-9(8)15(11)7-6-14/h2-5H,7H2,1H3
• InChIKey: KYHSJAFLJLCAMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-bromo-1-(cyanomethyl)indole-2-carboxylate
• Synonyms: Methyl 3-bromo-1-(cyanomethyl)-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD08444032
• PubChem SID: 162048297
• PubChem CID: 18526128

CALCULATED PROPERTIES

• Acid pKa: 11.7112875
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5238464
• LogD (pH = 7.4): 2.5238256
• Log P: 2.5238469
• Molar Refractivity: 66.6307 cm^3
• Polarizability: 26.273952 Å^3
• Polar Surface Area: 55.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 170 - 172 °C; 170-172°C

Safety Information

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

Product Information

• Purity: >95%