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

• ChemBase ID: 18395
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: c1(cn(c2c1cccc2)CCC(=O)O)CN1CCCC1
• Canonical SMILES: OC(=O)CCn1cc(c2c1cccc2)CN1CCCC1
• InChI: InChI=1S/C16H20N2O2/c19-16(20)7-10-18-12-13(11-17-8-3-4-9-17)14-5-1-2-6-15(14)18/h1-2,5-6,12H,3-4,7-11H2,(H,19,20)
• InChIKey: JPHDPKLLBRLGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056121
• PubChem SID: 160981702
• PubChem CID: 6499098

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 4.287253
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3932414
• LogD (pH = 7.4): -0.37440842
• Log P: -0.37346715
• Molar Refractivity: 78.9089 cm^3
• Polarizability: 31.57885 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false