3-[3-(morpholin-4-ylmethyl)-1H-indol-1-yl]propanoic acid

• ChemBase ID: 18394
• Molecular Formular: C16H20N2O3
• Molecular Mass: 288.3416
• Monoisotopic Mass: 288.14739251
• SMILES: c1(cn(c2c1cccc2)CCC(=O)O)CN1CCOCC1
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)CN1CCOCC1
• InChI: InChI=1S/C16H20N2O3/c19-16(20)5-6-18-12-13(11-17-7-9-21-10-8-17)14-3-1-2-4-15(14)18/h1-4,12H,5-11H2,(H,19,20)
• InChIKey: WXVWNSBOBTYFPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(morpholin-4-ylmethyl)-1H-indol-1-yl]propanoic acid
• IUPAC Traditional name: 3-[3-(morpholin-4-ylmethyl)indol-1-yl]propanoic acid
• Synonyms: 3-(3-Morpholin-4-ylmethyl-indol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD08056120
• PubChem SID: 160981701
• PubChem CID: 6485582

CALCULATED PROPERTIES

• Acid pKa: 4.2868395
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8416462
• LogD (pH = 7.4): -1.1158254
• Log P: -0.8391891
• Molar Refractivity: 80.4424 cm^3
• Polarizability: 32.25673 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