methyl 3-acetamido-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 191233
• Molecular Formular: C14H16N2O5
• Molecular Mass: 292.28724
• Monoisotopic Mass: 292.10592162
• SMILES: c1(c(c2c([nH]1)cc(c(c2)OC)OC)NC(=O)C)C(=O)OC
• Canonical SMILES: COc1cc2[nH]c(c(c2cc1OC)NC(=O)C)C(=O)OC
• InChI: InChI=1S/C14H16N2O5/c1-7(17)15-12-8-5-10(19-2)11(20-3)6-9(8)16-13(12)14(18)21-4/h5-6,16H,1-4H3,(H,15,17)
• InChIKey: JDYYIKHUUNEGDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-acetamido-5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-acetamido-5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• PubChem SID: 164247143
• PubChem CID: 3750923

CALCULATED PROPERTIES

• Acid pKa: 10.93983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5678524
• LogD (pH = 7.4): 1.5677426
• Log P: 1.5678537
• Molar Refractivity: 76.8367 cm^3
• Polarizability: 29.907158 Å^3
• Polar Surface Area: 89.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds