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

• ChemBase ID: 18698
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: n1(cc(c2c1cccc2)C=O)CC(CN1CCOCC1)O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CC(CN1CCOCC1)O
• InChI: InChI=1S/C16H20N2O3/c19-12-13-9-18(16-4-2-1-3-15(13)16)11-14(20)10-17-5-7-21-8-6-17/h1-4,9,12,14,20H,5-8,10-11H2
• InChIKey: QVHFLNIOJDCZLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-hydroxy-3-(morpholin-4-yl)propyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[2-hydroxy-3-(morpholin-4-yl)propyl]indole-3-carbaldehyde
• Synonyms: 1-(2-Hydroxy-3-morpholin-4-yl-propyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD08144880
• PubChem SID: 160982005
• PubChem CID: 6502481

CALCULATED PROPERTIES

• Acid pKa: 14.421798
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06482341
• LogD (pH = 7.4): 1.1167897
• Log P: 1.1779953
• Molar Refractivity: 81.6813 cm^3
• Polarizability: 32.35087 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false