methyl 5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 35959
• Molecular Formular: C12H13NO4
• Molecular Mass: 235.23592
• Monoisotopic Mass: 235.0844579
• SMILES: c1(c(cc2[nH]c(cc2c1)C(=O)OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c(cc2cc1OC)C(=O)OC
• InChI: InChI=1S/C12H13NO4/c1-15-10-5-7-4-9(12(14)17-3)13-8(7)6-11(10)16-2/h4-6,13H,1-3H3
• InChIKey: SBCKSKZNFJUHAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 5,6-dimethoxy-1H-indole-2-carboxylate
• Synonyms: Methyl 5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 28059-24-7
• MDL Number: MFCD07364623
• PubChem SID: 160999266
• PubChem CID: 4777760

CALCULATED PROPERTIES

• Acid pKa: 11.583476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.680143
• LogD (pH = 7.4): 1.6801184
• Log P: 1.6801434
• Molar Refractivity: 61.9737 cm^3
• Polarizability: 24.996582 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.138

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%