4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol

• ChemBase ID: 234104
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: c1(c[nH]c2c1cccc2)C(c1cc(c(cc1)O)OC)C[N+](=O)[O-]
• Canonical SMILES: COc1cc(ccc1O)C(c1c[nH]c2c1cccc2)C[N+](=O)[O-]
• InChI: InChI=1S/C17H16N2O4/c1-23-17-8-11(6-7-16(17)20)14(10-19(21)22)13-9-18-15-5-3-2-4-12(13)15/h2-9,14,18,20H,10H2,1H3
• InChIKey: NLUWKKNOXIRINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol
• IUPAC Traditional name: 4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol
• Synonyms: 4-[1-(1H-indol-3-yl)-2-nitroethyl]-2-methoxyphenol

Database IDs

• MDL Number: MFCD05263733
• PubChem SID: 164290014
• PubChem CID: 3685671

CALCULATED PROPERTIES

• Acid pKa: 8.587583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1686168
• LogD (pH = 7.4): 3.1416175
• Log P: 3.168971
• Molar Refractivity: 86.0524 cm^3
• Polarizability: 33.822517 Å^3
• Polar Surface Area: 91.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): 2.423

Product Information

• Purity: 95%