3-(1-propyl-1H-indol-3-yl)propanoic acid

• ChemBase ID: 17425
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: n1(cc(c2c1cccc2)CCC(=O)O)CCC
• Canonical SMILES: CCCn1cc(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C14H17NO2/c1-2-9-15-10-11(7-8-14(16)17)12-5-3-4-6-13(12)15/h3-6,10H,2,7-9H2,1H3,(H,16,17)
• InChIKey: VONMJGMSMLSSRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-propyl-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 3-(1-propylindol-3-yl)propanoic acid
• Synonyms: 3-(1-Propyl-1H-indol-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD07186472
• PubChem SID: 160980732
• PubChem CID: 3161833

CALCULATED PROPERTIES

• Acid pKa: 4.931966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5858395
• LogD (pH = 7.4): 0.82397467
• Log P: 3.2573311
• Molar Refractivity: 67.2224 cm^3
• Polarizability: 27.020987 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false