methyl 3-formyl-1H-indole-2-carboxylate

• ChemBase ID: 40631
• Molecular Formular: C11H9NO3
• Molecular Mass: 203.19406
• Monoisotopic Mass: 203.05824315
• SMILES: c1(c(c2c([nH]1)cccc2)C=O)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c2c(c1C=O)cccc2
• InChI: InChI=1S/C11H9NO3/c1-15-11(14)10-8(6-13)7-4-2-3-5-9(7)12-10/h2-6,12H,1H3
• InChIKey: UUNXYIKVJPXHTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1H-indole-2-carboxylate
• Synonyms: Methyl 3-formyl-1H-indole-2-carboxylate

Database IDs

• CAS Number: 18450-26-5
• MDL Number: MFCD03848053
• PubChem SID: 162045394
• PubChem CID: 735825

CALCULATED PROPERTIES

• Acid pKa: 8.974637
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7078605
• LogD (pH = 7.4): 1.6979893
• Log P: 1.7079883
• Molar Refractivity: 55.6313 cm^3
• Polarizability: 21.86144 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208 °C; 206-208°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

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