6-methoxy-1-methyl-1H-indole-3-carbaldehyde

• ChemBase ID: 17085
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: n1(c2c(c(c1)C=O)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)n(C)cc2C=O
• InChI: InChI=1S/C11H11NO2/c1-12-6-8(7-13)10-4-3-9(14-2)5-11(10)12/h3-7H,1-2H3
• InChIKey: WRHNJAIUBFJMEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-1-methyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 6-methoxy-1-methylindole-3-carbaldehyde
• Synonyms: 6-Methoxy-1-methyl-1H-indole-3-carboxaldehyde; 6-Methoxy-1-methyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 202807-44-1
• MDL Number: MFCD04114011
• PubChem SID: 160980392
• PubChem CID: 1382010

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.850515
• LogD (pH = 7.4): 1.850515
• Log P: 1.850515
• Molar Refractivity: 55.0884 cm^3
• Polarizability: 21.718039 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129 °C; 127-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%