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

• ChemBase ID: 120100
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(n(c2c1cccc2)C)C(=O)OC)C=O
• Canonical SMILES: COC(=O)c1c(C=O)c2c(n1C)cccc2
• InChI: InChI=1S/C12H11NO3/c1-13-10-6-4-3-5-8(10)9(7-14)11(13)12(15)16-2/h3-7H,1-2H3
• InChIKey: MAWKFBYSXNWFSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162214453
• PubChem CID: 4777797

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9316643
• LogD (pH = 7.4): 1.9316643
• Log P: 1.9316643
• Molar Refractivity: 60.528 cm^3
• Polarizability: 23.622297 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds