methyl 2-(3-formyl-5-methoxy-1H-indol-1-yl)acetate

• ChemBase ID: 35369
• Molecular Formular: C13H13NO4
• Molecular Mass: 247.24662
• Monoisotopic Mass: 247.0844579
• SMILES: n1(cc(c2c1ccc(c2)OC)C=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cc(c2c1ccc(c2)OC)C=O
• InChI: InChI=1S/C13H13NO4/c1-17-10-3-4-12-11(5-10)9(8-15)6-14(12)7-13(16)18-2/h3-6,8H,7H2,1-2H3
• InChIKey: SKHXMSODNQWEAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3-formyl-5-methoxy-1H-indol-1-yl)acetate
• IUPAC Traditional name: methyl 2-(3-formyl-5-methoxyindol-1-yl)acetate
• Synonyms: Methyl (3-formyl-5-methoxy-1H-indol-1-yl)acetate

Database IDs

• MDL Number: MFCD12027281
• PubChem SID: 160998676
• PubChem CID: 25219669

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4743923
• LogD (pH = 7.4): 1.4743923
• Log P: 1.4743923
• Molar Refractivity: 65.9421 cm^3
• Polarizability: 26.237028 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false