7-methoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 813165
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1c(c2cccc(c2[nH]1)OC)C=O
• Canonical SMILES: COc1cccc2c1[nH]cc2C=O
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-7(6-12)5-11-10(8)9/h2-6,11H,1H3
• InChIKey: ATFRUNSOMCCJDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-methoxy-1H-indole-3-carbaldehyde
• Synonyms: 7-METHOXY-3-INDOLECARBOXALDEHYDE

Database IDs

• CAS Number: 109021-59-2

CALCULATED PROPERTIES

• Acid pKa: 12.652449
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6268388
• LogD (pH = 7.4): 1.6268365
• Log P: 1.6268389
• Molar Refractivity: 50.1917 cm^3
• Polarizability: 19.962227 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%