3-(4-bromo-1H-indol-3-yl)-3-oxopropanenitrile

• ChemBase ID: 38304
• Molecular Formular: C11H7BrN2O
• Molecular Mass: 263.09008
• Monoisotopic Mass: 261.97417485
• SMILES: [nH]1cc(c2c(cccc12)Br)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1c[nH]c2c1c(Br)ccc2
• InChI: InChI=1S/C11H7BrN2O/c12-8-2-1-3-9-11(8)7(6-14-9)10(15)4-5-13/h1-3,6,14H,4H2
• InChIKey: WHTCCMFNVUPUAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-1H-indol-3-yl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-bromo-1H-indol-3-yl)-3-oxopropanenitrile
• Synonyms: 4-Bromo-3-cyanoacetylindol

Database IDs

• MDL Number: MFCD11849915
• PubChem SID: 161001611
• PubChem CID: 46737194

CALCULATED PROPERTIES

• Acid pKa: 12.437065
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3485851
• LogD (pH = 7.4): 2.3485813
• Log P: 2.3485854
• Molar Refractivity: 60.4935 cm^3
• Polarizability: 23.702108 Å^3
• Polar Surface Area: 56.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false