3-[1-(furan-2-yl)-2-nitroethyl]-2-phenyl-1H-indole

• ChemBase ID: 256132
• Molecular Formular: C20H16N2O3
• Molecular Mass: 332.35264
• Monoisotopic Mass: 332.11609238
• SMILES: c1(c([nH]c2c1cccc2)c1ccccc1)C(c1occc1)C[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)CC(c1c([nH]c2c1cccc2)c1ccccc1)c1ccco1
• InChI: InChI=1S/C20H16N2O3/c23-22(24)13-16(18-11-6-12-25-18)19-15-9-4-5-10-17(15)21-20(19)14-7-2-1-3-8-14/h1-12,16,21H,13H2
• InChIKey: RYOZXDJCTOEOFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(furan-2-yl)-2-nitroethyl]-2-phenyl-1H-indole
• IUPAC Traditional name: 3-[1-(furan-2-yl)-2-nitroethyl]-2-phenyl-1H-indole
• Synonyms: 3-[1-(2-furyl)-2-nitroethyl]-2-phenyl-1H-indole

Database IDs

• MDL Number: MFCD02165421
• PubChem SID: 164312042
• PubChem CID: 3385437

CALCULATED PROPERTIES

• Acid pKa: 6.9026747
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1264977
• LogD (pH = 7.4): 3.5275939
• Log P: 4.14333
• Molar Refractivity: 95.0681 cm^3
• Polarizability: 38.54462 Å^3
• Polar Surface Area: 74.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 4.215

Product Information

• Purity: 95%