methyl 3-formyl-1-methyl-1H-indole-4-carboxylate

• ChemBase ID: 114739
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c2c(n(c1)C)cccc2C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1cccc2c1c(C=O)cn2C
• InChI: InChI=1S/C12H11NO3/c1-13-6-8(7-14)11-9(12(15)16-2)4-3-5-10(11)13/h3-7H,1-2H3
• InChIKey: AICKYZOVKLTAFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-formyl-1-methyl-1H-indole-4-carboxylate
• IUPAC Traditional name: methyl 3-formyl-1-methylindole-4-carboxylate
• Synonyms: 3-Formyl-1-methyl-1H-indole-4-carboxylic acid methyl ester; methyl 3-formyl-1-methyl-1H-indole-4-carboxylate

Database IDs

• CAS Number: 65923-20-8
• MDL Number: MFCD09864027
• PubChem SID: 162099671
• PubChem CID: 12396111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0116632
• LogD (pH = 7.4): 2.0116632
• Log P: 2.0116632
• Molar Refractivity: 60.6505 cm^3
• Polarizability: 23.617455 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.528

Product Information

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