3-(2-nitro-1-phenylethyl)-1H-indole

• ChemBase ID: 232388
• Molecular Formular: C16H14N2O2
• Molecular Mass: 266.29456
• Monoisotopic Mass: 266.1055277
• SMILES: c1(c[nH]c2c1cccc2)C(C[N+](=O)[O-])c1ccccc1
• Canonical SMILES: [O-][N+](=O)CC(c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H14N2O2/c19-18(20)11-15(12-6-2-1-3-7-12)14-10-17-16-9-5-4-8-13(14)16/h1-10,15,17H,11H2
• InChIKey: NTQBCZPFTAELGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-nitro-1-phenylethyl)-1H-indole
• IUPAC Traditional name: 3-(2-nitro-1-phenylethyl)-1H-indole
• Synonyms: 3-(2-Nitro-1-phenyl-ethyl)-1H-indole

Database IDs

• CAS Number: 51626-47-2
• MDL Number: MFCD00652614
• PubChem SID: 164288298
• PubChem CID: 2740778

CALCULATED PROPERTIES

• Acid pKa: 8.571292
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.62984
• LogD (pH = 7.4): 3.601911
• Log P: 3.6302078
• Molar Refractivity: 77.6083 cm^3
• Polarizability: 30.726904 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.241

Product Information

• Purity: 95%