4-methoxy-1H-indole-3-carbaldehyde

• ChemBase ID: 288221
• Molecular Formular: C10H9NO2
• Molecular Mass: 175.18396
• Monoisotopic Mass: 175.06332853
• SMILES: COc1cccc2c1c(C=O)c[nH]2
• Canonical SMILES: COc1cccc2c1c(C=O)c[nH]2
• InChI: InChI=1S/C10H9NO2/c1-13-9-4-2-3-8-10(9)7(6-12)5-11-8/h2-6,11H,1H3
• InChIKey: GDVCEQRAPMIJBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 4-methoxy-1H-indole-3-carbaldehyde
• Synonyms: 3-Formyl-4-methoxyindole; 4-METHOXYINDOLE-3-CARBOXALDEHYDE

Database IDs

• CAS Number: 90734-97-7
• PubChem SID: 180673752
• PubChem CID: 146229

CALCULATED PROPERTIES

• Acid pKa: 13.866097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6268389
• LogD (pH = 7.4): 1.6268388
• Log P: 1.6268389
• Molar Refractivity: 50.1917 cm^3
• Polarizability: 19.960142 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%