3-[1-(2,3-dimethoxyphenyl)-2-nitroethyl]-1H-indole

• ChemBase ID: 232393
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(C(c2c(c(OC)ccc2)OC)C[N+](=O)[O-])c[nH]c2c1cccc2
• Canonical SMILES: COc1c(OC)cccc1C(c1c[nH]c2c1cccc2)C[N+](=O)[O-]
• InChI: InChI=1S/C18H18N2O4/c1-23-17-9-5-7-13(18(17)24-2)15(11-20(21)22)14-10-19-16-8-4-3-6-12(14)16/h3-10,15,19H,11H2,1-2H3
• InChIKey: QSSRNEAHPFPSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 33723-32-9
• MDL Number: MFCD04612892
• PubChem SID: 164288303
• PubChem CID: 3408559

CALCULATED PROPERTIES

• Acid pKa: 8.067903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3136935
• LogD (pH = 7.4): 3.2304564
• Log P: 3.314865
• Molar Refractivity: 90.5347 cm^3
• Polarizability: 35.7365 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%