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

• ChemBase ID: 143782
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: CC(C(=O)O)n1cc(c2c1cccc2)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)C(C(=O)O)C
• InChI: InChI=1S/C12H11NO3/c1-8(12(15)16)13-6-9(7-14)10-4-2-3-5-11(10)13/h2-8H,1H3,(H,15,16)
• InChIKey: ZINMANYXDFLPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 166747-91-7
• MDL Number: MFCD03167983
• PubChem SID: 162237999
• PubChem CID: 2771375

CALCULATED PROPERTIES

• Acid pKa: 4.072382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.61480856
• LogD (pH = 7.4): -1.0611606
• Log P: 2.0549338
• Molar Refractivity: 59.2037 cm^3
• Polarizability: 23.461761 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H11NO3

DETAILS

Sigma Aldrich - CBR00030

Other Notes
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