ethyl 5-amino-1H-indole-2-carboxylate

• ChemBase ID: 53092
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(ccc2c(c1)cc([nH]2)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cc2c([nH]1)ccc(c2)N
• InChI: InChI=1S/C11H12N2O2/c1-2-15-11(14)10-6-7-5-8(12)3-4-9(7)13-10/h3-6,13H,2,12H2,1H3
• InChIKey: WCGCOZXVVVIAEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 71086-99-2
• MDL Number: MFCD08689973
• PubChem SID: 162057855
• PubChem CID: 10726872

CALCULATED PROPERTIES

• Acid pKa: 12.207178
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.518745
• LogD (pH = 7.4): 1.5233034
• Log P: 1.5233679
• Molar Refractivity: 58.4963 cm^3
• Polarizability: 22.939768 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%