(1-methyl-5-nitro-3-phenyl-1H-indol-2-yl)methanol

• ChemBase ID: 310726
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(n(c2c(c1c1ccccc1)cc([N+](=O)[O-])cc2)C)CO
• Canonical SMILES: OCc1c(c2ccccc2)c2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C16H14N2O3/c1-17-14-8-7-12(18(20)21)9-13(14)16(15(17)10-19)11-5-3-2-4-6-11/h2-9,19H,10H2,1H3
• InChIKey: GNJUKVGDCUKDLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methyl-5-nitro-3-phenyl-1H-indol-2-yl)methanol
• IUPAC Traditional name: (1-methyl-5-nitro-3-phenylindol-2-yl)methanol
• Synonyms: (1-methyl-5-nitro-3-phenyl-1H-indol-2-yl)methanol

Database IDs

• CAS Number: 89159-60-4
• MDL Number: MFCD00593702

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0355449
• LogD (pH = 7.4): 3.0355449
• Log P: 3.0355449
• Molar Refractivity: 80.1913 cm^3
• Polarizability: 32.584404 Å^3
• Polar Surface Area: 68.3 Å^2