methyl 4,5-dimethoxy-1-methyl-1H-indole-2-carboxylate

• ChemBase ID: 58989
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: c1(ccc2n(c(cc2c1OC)C(=O)OC)C)OC
• Canonical SMILES: COC(=O)c1cc2c(n1C)ccc(c2OC)OC
• InChI: InChI=1S/C13H15NO4/c1-14-9-5-6-11(16-2)12(17-3)8(9)7-10(14)13(15)18-4/h5-7H,1-4H3
• InChIKey: NDVOBVBQUFGGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dimethoxy-1-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dimethoxy-1-methylindole-2-carboxylate
• Synonyms: Methyl 4,5-dimethoxy-1-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD07364593
• PubChem SID: 162063752
• PubChem CID: 4777729

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.9038194
• Log P: 1.9038194
• Molar Refractivity: 66.8704 cm^3
• Polarizability: 26.76018 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9038194

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false