1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 12984
• Molecular Formular: C15H16N2O3
• Molecular Mass: 272.29914
• Monoisotopic Mass: 272.11609238
• SMILES: c1ccc2c(c1)n(cc2C=O)CC(=O)N1CCOCC1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(=O)N1CCOCC1
• InChI: InChI=1S/C15H16N2O3/c18-11-12-9-17(14-4-2-1-3-13(12)14)10-15(19)16-5-7-20-8-6-16/h1-4,9,11H,5-8,10H2
• InChIKey: PXFCWISLHMAPNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(morpholin-4-yl)-2-oxoethyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-(morpholin-4-yl)-2-oxoethyl]indole-3-carbaldehyde
• Synonyms: 1-(2-Morpholin-4-yl-2-oxo-ethyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02197475
• PubChem SID: 160976291
• PubChem CID: 819774

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9080786
• LogD (pH = 7.4): 0.9080786
• Log P: 0.9080786
• Molar Refractivity: 75.3999 cm^3
• Polarizability: 29.649082 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false