3-ethyl 5-methyl 2-amino-1H-indole-3,5-dicarboxylate

• ChemBase ID: 795959
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1(c(c2cc(ccc2[nH]1)C(=O)OC)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1c(N)[nH]c2c1cc(cc2)C(=O)OC
• InChI: InChI=1S/C13H14N2O4/c1-3-19-13(17)10-8-6-7(12(16)18-2)4-5-9(8)15-11(10)14/h4-6,15H,3,14H2,1-2H3
• InChIKey: VQXSTFCHCXOUSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl 5-methyl 2-amino-1H-indole-3,5-dicarboxylate
• IUPAC Traditional name: 3-ethyl 5-methyl 2-amino-1H-indole-3,5-dicarboxylate
• Synonyms: 3-ethyl 5-methyl 2-amino-1H-indole-3,5-dicarboxylate

Database IDs

• CAS Number: 521286-73-7

CALCULATED PROPERTIES

• Acid pKa: 11.721121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3461337
• LogD (pH = 7.4): 2.3461165
• Log P: 2.3461347
• Molar Refractivity: 69.8974 cm^3
• Polarizability: 27.369734 Å^3
• Polar Surface Area: 94.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%