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

• ChemBase ID: 24140
• Molecular Formular: C18H24N2O5
• Molecular Mass: 348.39356
• Monoisotopic Mass: 348.16852188
• SMILES: c12c(n(cc1CN1CCOCC1)CCC(=O)O)cccc2.O=C(O)C
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)CN1CCOCC1.CC(=O)O
• InChI: InChI=1S/C16H20N2O3.C2H4O2/c19-16(20)5-6-18-12-13(11-17-7-9-21-10-8-17)14-3-1-2-4-15(14)18;1-2(3)4/h1-4,12H,5-11H2,(H,19,20);1H3,(H,3,4)
• InChIKey: PWBOAYMCKTYOOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997672
• PubChem SID: 160987447
• PubChem CID: 46735994

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