ethyl 3-amino-5,6-dimethoxy-1H-indole-2-carboxylate

• ChemBase ID: 35245
• Molecular Formular: C13H16N2O4
• Molecular Mass: 264.27714
• Monoisotopic Mass: 264.111007
• SMILES: c1([nH]c2c(c1N)cc(c(c2)OC)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1N)cc(c(c2)OC)OC
• InChI: InChI=1S/C13H16N2O4/c1-4-19-13(16)12-11(14)7-5-9(17-2)10(18-3)6-8(7)15-12/h5-6,15H,4,14H2,1-3H3
• InChIKey: LUIAZGKXCGSIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-amino-5,6-dimethoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 3-amino-5,6-dimethoxy-1H-indole-2-carboxylate
• Synonyms: Ethyl 3-amino-5,6-dimethoxy-1H-indole-2-carboxylate

Database IDs

• MDL Number: MFCD04171550
• PubChem SID: 160998552
• PubChem CID: 942254

CALCULATED PROPERTIES

• Acid pKa: 14.463833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8580253
• LogD (pH = 7.4): 1.8580253
• Log P: 1.8580253
• Molar Refractivity: 71.4227 cm^3
• Polarizability: 27.98213 Å^3
• Polar Surface Area: 86.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false