methyl 4-methoxy-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 35958
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1ccc2n(c(cc2c1OC)C(=O)OC)C
• Canonical SMILES: COC(=O)c1cc2c(n1C)cccc2OC
• InChI: InChI=1S/C12H13NO3/c1-13-9-5-4-6-11(15-2)8(9)7-10(13)12(14)16-3/h4-7H,1-3H3
• InChIKey: JUWHKCSKYDXOCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methoxy-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4-methoxy-1-methylindole-2-carboxylate
• Synonyms: Methyl 4-methoxy-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364727
• PubChem SID: 160999265
• PubChem CID: 4777904

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0614908
• LogD (pH = 7.4): 2.0614908
• Log P: 2.0614908
• Molar Refractivity: 60.4072 cm^3
• Polarizability: 24.23964 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false