ethyl 3-formyl-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 34213
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: c1(ccc2c(c1)c(c([nH]2)C(=O)OCC)C=O)OC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C=O)cc(cc2)OC
• InChI: InChI=1S/C13H13NO4/c1-3-18-13(16)12-10(7-15)9-6-8(17-2)4-5-11(9)14-12/h4-7,14H,3H2,1-2H3
• InChIKey: XQDZGHNVSBDTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-formyl-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-formyl-5-methoxy-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-formyl-5-methoxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 36820-78-7
• MDL Number: MFCD03848051
• PubChem SID: 160997520
• PubChem CID: 907140

CALCULATED PROPERTIES

• Polarizability: 26.223848 Å^3
• Polar Surface Area: 68.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.216565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9070518
• LogD (pH = 7.4): 1.9013605
• Log P: 1.9071249
• Molar Refractivity: 66.8431 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds