1-methyl-2-(4-methyl-2-nitrophenoxy)-1H-indole-3-carbaldehyde

• ChemBase ID: 41089
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: c1(c(c2c(n1C)cccc2)C=O)Oc1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: O=Cc1c(Oc2ccc(cc2[N+](=O)[O-])C)n(c2c1cccc2)C
• InChI: InChI=1S/C17H14N2O4/c1-11-7-8-16(15(9-11)19(21)22)23-17-13(10-20)12-5-3-4-6-14(12)18(17)2/h3-10H,1-2H3
• InChIKey: FKZAFSOKSSJALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-(4-methyl-2-nitrophenoxy)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-(4-methyl-2-nitrophenoxy)indole-3-carbaldehyde
• Synonyms: 1-Methyl-2-(4-methyl-2-nitrophenoxy)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01315837
• PubChem SID: 162045852
• PubChem CID: 2763807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.05117
• LogD (pH = 7.4): 4.05117
• Log P: 4.05117
• Molar Refractivity: 86.4852 cm^3
• Polarizability: 33.14446 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 104 °C; 100-104°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%