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

• ChemBase ID: 37477
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1ccc2c(c1)c(cn2CCC(=O)O)C=O
• Canonical SMILES: O=Cc1cn(c2c1cccc2)CCC(=O)O
• InChI: InChI=1S/C12H11NO3/c14-8-9-7-13(6-5-12(15)16)11-4-2-1-3-10(9)11/h1-4,7-8H,5-6H2,(H,15,16)
• InChIKey: JTZOWGOXFQNPPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 59213-02-4
• MDL Number: MFCD00484156
• PubChem SID: 161000784
• PubChem CID: 826450

CALCULATED PROPERTIES

• Acid pKa: 4.3826647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5755818
• LogD (pH = 7.4): -1.1781231
• Log P: 1.7231823
• Molar Refractivity: 59.4092 cm^3
• Polarizability: 23.4624 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false