3-formyl-1-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 120111
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(n(c2c1cccc2)C)C(=O)O)C=O
• Canonical SMILES: O=Cc1c(C(=O)O)n(c2c1cccc2)C
• InChI: InChI=1S/C11H9NO3/c1-12-9-5-3-2-4-7(9)8(6-13)10(12)11(14)15/h2-6H,1H3,(H,14,15)
• InChIKey: XYANKXSPJQBIDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-formyl-1-methylindole-2-carboxylic acid
• Synonyms: 3-formyl-1-methyl-1H-indole-2-carboxylic acid

Database IDs

• PubChem SID: 162214464
• PubChem CID: 4777913

CALCULATED PROPERTIES

• Acid pKa: 4.278666
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34123227
• LogD (pH = 7.4): -1.3926522
• Log P: 1.5857702
• Molar Refractivity: 55.7589 cm^3
• Polarizability: 21.527727 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true