ethyl 6-formamido-5-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 168582
• Molecular Formular: C13H14N2O4
• Molecular Mass: 262.26126
• Monoisotopic Mass: 262.09535694
• SMILES: c1c(c(cc2c1[nH]c(c2)C(=O)OCC)OC)NC=O
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc(c(c2)NC=O)OC
• InChI: InChI=1S/C13H14N2O4/c1-3-19-13(17)11-4-8-5-12(18-2)10(14-7-16)6-9(8)15-11/h4-7,15H,3H2,1-2H3,(H,14,16)
• InChIKey: BXQGUJOZARLMQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-formamido-5-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 6-formamido-5-methoxy-1H-indole-2-carboxylate
• Synonyms: 6-(Formylamino)-5-methoxy-1H-indole-2-carboxylic Acid Ethyl Ester; Ethyl 6-Formylamino-5-methoxyindole-2-carboxylate

Database IDs

• CAS Number: 119825-27-3
• PubChem SID: 162262714
• PubChem CID: 10890670

CALCULATED PROPERTIES

• Acid pKa: 11.436878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3836339
• LogD (pH = 7.4): 1.3835992
• Log P: 1.3836342
• Molar Refractivity: 70.6316 cm^3
• Polarizability: 27.36731 Å^3
• Polar Surface Area: 80.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethanol; Methanol
• Apperance: Off-White Solid