methyl 3-formyl-1H-indole-5-carboxylate

• ChemBase ID: 272482
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c12c(c[nH]c2ccc(c1)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cc2c(C=O)c[nH]c2cc1
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)7-2-3-10-9(4-7)8(6-13)5-12-10/h2-6,12H,1H3
• InChIKey: UGLRSYDAOVKFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1H-indole-5-carboxylate
• Synonyms: methyl 3-formyl-1H-indole-5-carboxylate

Database IDs

• CAS Number: 197506-83-5
• MDL Number: MFCD00211075
• PubChem SID: 164328392
• PubChem CID: 19606277

CALCULATED PROPERTIES

• Acid pKa: 12.886712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7879871
• LogD (pH = 7.4): 1.7879858
• Log P: 1.7879871
• Molar Refractivity: 55.7538 cm^3
• Polarizability: 21.851025 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 - 232°C
• Hydrophobicity(logP): 2.076

Product Information

• Purity: 95%; 95+%