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

• ChemBase ID: 232386
• Molecular Formular: C17H16N2O3
• Molecular Mass: 296.32054
• Monoisotopic Mass: 296.11609238
• SMILES: c1(c[nH]c2c1cccc2)C(c1cc(OC)ccc1)C[N+](=O)[O-]
• Canonical SMILES: COc1cccc(c1)C(c1c[nH]c2c1cccc2)C[N+](=O)[O-]
• InChI: InChI=1S/C17H16N2O3/c1-22-13-6-4-5-12(9-13)16(11-19(20)21)15-10-18-17-8-3-2-7-14(15)17/h2-10,16,18H,11H2,1H3
• InChIKey: MXUILFQSBWQEFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04612886
• PubChem SID: 164288296
• PubChem CID: 3785366

CALCULATED PROPERTIES

• Acid pKa: 8.451746
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.472052
• LogD (pH = 7.4): 3.4356456
• Log P: 3.4725366
• Molar Refractivity: 84.0715 cm^3
• Polarizability: 33.22444 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93 - 95°C
• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%