3-formyl-5-methyl-1H-indole-2-carboxylic acid

• ChemBase ID: 16147
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c2c([nH]1)ccc(c2)C)C=O)C(=O)O
• Canonical SMILES: O=Cc1c([nH]c2c1cc(C)cc2)C(=O)O
• InChI: InChI=1S/C11H9NO3/c1-6-2-3-9-7(4-6)8(5-13)10(12-9)11(14)15/h2-5,12H,1H3,(H,14,15)
• InChIKey: BMVNZBKQRRYJSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-formyl-5-methyl-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-formyl-5-methyl-1H-indole-2-carboxylic acid
• Synonyms: 3-Formyl-5-methyl-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 842971-74-8
• MDL Number: MFCD06800773
• PubChem SID: 160979454
• PubChem CID: 3159583

CALCULATED PROPERTIES

• Acid pKa: 4.4930468
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.829109
• LogD (pH = 7.4): -0.93844104
• Log P: 1.8755156
• Molar Refractivity: 55.9034 cm^3
• Polarizability: 21.529942 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false