methyl 4,5,6-trimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 259121
• Molecular Formular: C13H15NO5
• Molecular Mass: 265.2619
• Monoisotopic Mass: 265.09502259
• SMILES: c12c([nH]c(c1)C(=O)OC)cc(c(c2OC)OC)OC
• Canonical SMILES: COc1cc2[nH]c(cc2c(c1OC)OC)C(=O)OC
• InChI: InChI=1S/C13H15NO5/c1-16-10-6-8-7(11(17-2)12(10)18-3)5-9(14-8)13(15)19-4/h5-6,14H,1-4H3
• InChIKey: VGRVYVYBENLQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5,6-trimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 4,5,6-trimethoxy-1H-indole-2-carboxylate
• Synonyms: methyl 4,5,6-trimethoxy-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD06653485
• PubChem SID: 164315031
• PubChem CID: 4715372

CALCULATED PROPERTIES

• Acid pKa: 11.886871
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5224719
• LogD (pH = 7.4): 1.5224596
• Log P: 1.5224721
• Molar Refractivity: 68.4369 cm^3
• Polarizability: 27.532978 Å^3
• Polar Surface Area: 69.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 1.579

Product Information

• Purity: 95%