3-formyl-1-methyl-1H-indole-4-carboxylic acid

• ChemBase ID: 119928
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c2c(n(c1)C)cccc2C(=O)O)C=O
• Canonical SMILES: O=Cc1cn(c2c1c(ccc2)C(=O)O)C
• InChI: InChI=1S/C11H9NO3/c1-12-5-7(6-13)10-8(11(14)15)3-2-4-9(10)12/h2-6H,1H3,(H,14,15)
• InChIKey: SRFWEFONCCXCRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1-methyl-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 3-formyl-1-methylindole-4-carboxylic acid
• Synonyms: 3-formyl-1-methyl-1H-indole-4-carboxylic acid

Database IDs

• PubChem SID: 162108206
• PubChem CID: 42281485

CALCULATED PROPERTIES

• Acid pKa: 3.4317524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3914114
• LogD (pH = 7.4): -1.7288991
• Log P: 1.6657691
• Molar Refractivity: 55.8814 cm^3
• Polarizability: 21.522984 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds