[2-(1H-indol-3-yl)ethyl][(2-nitrophenyl)methyl]amine

• ChemBase ID: 310822
• Molecular Formular: C17H17N3O2
• Molecular Mass: 295.33578
• Monoisotopic Mass: 295.1320768
• SMILES: [N+](=O)(c1c(CNCCc2c[nH]c3c2cccc3)cccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1CNCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N3O2/c21-20(22)17-8-4-1-5-14(17)11-18-10-9-13-12-19-16-7-3-2-6-15(13)16/h1-8,12,18-19H,9-11H2
• InChIKey: ZIEAAKFMVJDXHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(2-nitrophenyl)methyl]amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(2-nitrophenyl)methyl]amine
• Synonyms: 2-(1H-indol-3-yl)-N-(2-nitrobenzyl)ethanamine

Database IDs

• CAS Number: 355816-45-4
• MDL Number: MFCD01468500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4894832
• LogD (pH = 7.4): 1.8557717
• Log P: 3.583475
• Molar Refractivity: 86.0806 cm^3
• Polarizability: 33.96785 Å^3
• Polar Surface Area: 70.96 Å^2