3-formyl-1-(2-methylpropyl)-1H-indole-4-carboxylic acid

• ChemBase ID: 119873
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: n1(cc(c2c1cccc2C(=O)O)C=O)CC(C)C
• Canonical SMILES: O=Cc1cn(c2c1c(ccc2)C(=O)O)CC(C)C
• InChI: InChI=1S/C14H15NO3/c1-9(2)6-15-7-10(8-16)13-11(14(17)18)4-3-5-12(13)15/h3-5,7-9H,6H2,1-2H3,(H,17,18)
• InChIKey: HRRNWZCAOFUVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-1-(2-methylpropyl)-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 3-formyl-1-(2-methylpropyl)indole-4-carboxylic acid
• Synonyms: 3-formyl-1-isobutyl-1H-indole-4-carboxylic acid

Database IDs

• PubChem SID: 162108098
• PubChem CID: 28284194

CALCULATED PROPERTIES

• Acid pKa: 3.431309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8524668
• LogD (pH = 7.4): -0.48471424
• Log P: 2.9100723
• Molar Refractivity: 69.6256 cm^3
• Polarizability: 27.046415 Å^3
• Polar Surface Area: 59.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds