3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole

• ChemBase ID: 232392
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(c[nH]c2c1cccc2)C(C[N+](=O)[O-])c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(c1c[nH]c2c1cccc2)C[N+](=O)[O-]
• InChI: InChI=1S/C17H16N2O3/c1-22-13-8-6-12(7-9-13)16(11-19(20)21)15-10-18-17-5-3-2-4-14(15)17/h2-10,16,18H,11H2,1H3
• InChIKey: BWZOHFWHBDXMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
• IUPAC Traditional name: 3-[1-(4-methoxyphenyl)-2-nitroethyl]-1H-indole
• Synonyms: 3-[1-(4-Methoxy-phenyl)-2-nitro-ethyl]-1H-indole

Database IDs

• CAS Number: 33723-33-0
• MDL Number: MFCD01078822
• PubChem SID: 164288302
• PubChem CID: 2858504

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4722683
• LogD (pH = 7.4): 3.4517286
• Log P: 3.4725366
• Molar Refractivity: 84.0715 cm^3
• Polarizability: 33.224415 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.708589

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%