7-methoxy-1H-indole-2-carbaldehyde

• ChemBase ID: 15620
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: c1ccc2c(c1OC)[nH]c(c2)C=O
• Canonical SMILES: COc1cccc2c1[nH]c(c2)C=O
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-7-5-8(6-12)11-10(7)9/h2-6,11H,1H3
• InChIKey: GNXQSRRPZKDXHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-1H-indole-2-carbaldehyde
• IUPAC Traditional name: 7-methoxy-1H-indole-2-carbaldehyde
• Synonyms: 7-Methoxy-1H-indole-2-carbaldehyde

Database IDs

• CAS Number: 30464-91-6
• MDL Number: MFCD06800926
• PubChem SID: 160978927
• PubChem CID: 10821137

CALCULATED PROPERTIES

• Acid pKa: 11.928741
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5468398
• LogD (pH = 7.4): 1.5468287
• Log P: 1.54684
• Molar Refractivity: 50.0692 cm^3
• Polarizability: 19.962475 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false