ethyl 4,6-dimethoxy-3-methyl-1H-indole-2-carboxylate

• ChemBase ID: 36089
• Molecular Formular: C14H17NO4
• Molecular Mass: 263.28908
• Monoisotopic Mass: 263.11575803
• SMILES: [nH]1c(c(C)c2c1cc(cc2OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1C)c(OC)cc(c2)OC
• InChI: InChI=1S/C14H17NO4/c1-5-19-14(16)13-8(2)12-10(15-13)6-9(17-3)7-11(12)18-4/h6-7,15H,5H2,1-4H3
• InChIKey: NVFCNFCLPKVPSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dimethoxy-3-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4,6-dimethoxy-3-methyl-1H-indole-2-carboxylate
• Synonyms: Ethyl 4,6-dimethoxy-3-methyl-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD12027495
• PubChem SID: 160999396
• PubChem CID: 25219881

CALCULATED PROPERTIES

• Acid pKa: 12.697844
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5503726
• LogD (pH = 7.4): 2.5503707
• Log P: 2.5503726
• Molar Refractivity: 71.7635 cm^3
• Polarizability: 28.602472 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false