methyl 5-amino-1H-indole-3-carboxylate

• ChemBase ID: 294696
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: COC(=O)c1c[nH]c2c1cc(N)cc2
• Canonical SMILES: COC(=O)c1c[nH]c2c1cc(N)cc2
• InChI: InChI=1S/C10H10N2O2/c1-14-10(13)8-5-12-9-3-2-6(11)4-7(8)9/h2-5,12H,11H2,1H3
• InChIKey: OYGOYLXTHMHOHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 5-amino-1H-indole-3-carboxylate
• Synonyms: Methyl 5-amino-1H-indole-3-carboxylate

Database IDs

• CAS Number: 686747-19-3
• MDL Number: MFCD06204187
• PubChem SID: 180680227
• PubChem CID: 45089221

CALCULATED PROPERTIES

• Acid pKa: 12.973828
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.2431889
• LogD (pH = 7.4): 1.2465152
• Log P: 1.2465588
• Molar Refractivity: 53.8702 cm^3
• Polarizability: 21.095482 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%