2-(5-formyl-1H-indol-1-yl)acetic acid

• ChemBase ID: 120249
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: n1(c2c(cc1)cc(C=O)cc2)CC(=O)O
• Canonical SMILES: O=Cc1ccc2c(c1)ccn2CC(=O)O
• InChI: InChI=1S/C11H9NO3/c13-7-8-1-2-10-9(5-8)3-4-12(10)6-11(14)15/h1-5,7H,6H2,(H,14,15)
• InChIKey: QNVVKMWQZKBGIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-formyl-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: (5-formylindol-1-yl)acetic acid
• Synonyms: 2-(5-formyl-1H-indol-1-yl)acetic acid

Database IDs

• PubChem SID: 162214602
• PubChem CID: 28984984

CALCULATED PROPERTIES

• Acid pKa: 3.9553056
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06626724
• LogD (pH = 7.4): -1.6979723
• Log P: 1.4861696
• Molar Refractivity: 54.7098 cm^3
• Polarizability: 21.614782 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds