3-acetamido-5-methoxy-1H-indole-2-carboxylic acid

• ChemBase ID: 12506
• Molecular Formular: C12H12N2O4
• Molecular Mass: 248.23468
• Monoisotopic Mass: 248.07970687
• SMILES: c1(c(c2c([nH]1)ccc(c2)OC)NC(=O)C)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(NC(=O)C)c([nH]2)C(=O)O
• InChI: InChI=1S/C12H12N2O4/c1-6(15)13-10-8-5-7(18-2)3-4-9(8)14-11(10)12(16)17/h3-5,14H,1-2H3,(H,13,15)(H,16,17)
• InChIKey: CUXRQFIRNCGAIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetamido-5-methoxy-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 3-acetamido-5-methoxy-1H-indole-2-carboxylic acid
• Synonyms: 3-Acetylamino-5-methoxy-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 97310-92-4
• MDL Number: MFCD00981795
• PubChem SID: 160975813
• PubChem CID: 813707

CALCULATED PROPERTIES

• Acid pKa: 3.833921
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.28980967
• LogD (pH = 7.4): -1.8668396
• Log P: 1.3796309
• Molar Refractivity: 65.6044 cm^3
• Polarizability: 25.28671 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false