2-(3-formyl-1H-indol-1-yl)butanoic acid

• ChemBase ID: 312116
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: n1(cc(c2c1cccc2)C=O)C(C(=O)O)CC
• Canonical SMILES: CCC(n1cc(c2c1cccc2)C=O)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-2-11(13(16)17)14-7-9(8-15)10-5-3-4-6-12(10)14/h3-8,11H,2H2,1H3,(H,16,17)
• InChIKey: HXWHURCYMNEHJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-formyl-1H-indol-1-yl)butanoic acid
• IUPAC Traditional name: 2-(3-formylindol-1-yl)butanoic acid
• Synonyms: 2-(3-formyl-1H-indol-1-yl)butanoic acid

Database IDs

• CAS Number: 869947-42-2
• MDL Number: MFCD08691812

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2020777
• LogD (pH = 7.4): -0.49574462
• Log P: 2.5774562
• Molar Refractivity: 63.7277 cm^3
• Polarizability: 25.303404 Å^3
• Polar Surface Area: 59.3 Å^2