methyl 3-amino-6-methoxy-1H-indole-2-carboxylate

• ChemBase ID: 36013
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: COc1ccc2c(c([nH]c2c1)C(=O)OC)N
• Canonical SMILES: COc1ccc2c(c1)[nH]c(c2N)C(=O)OC
• InChI: InChI=1S/C11H12N2O3/c1-15-6-3-4-7-8(5-6)13-10(9(7)12)11(14)16-2/h3-5,13H,12H2,1-2H3
• InChIKey: RBSGNWXMWYXCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-6-methoxy-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-6-methoxy-1H-indole-2-carboxylate
• Synonyms: Methyl 3-amino-6-methoxy-1H-indole-2-carboxylate

Database IDs

• CAS Number: 696649-63-5
• MDL Number: MFCD03848203
• PubChem SID: 160999320
• PubChem CID: 662697

CALCULATED PROPERTIES

• Acid pKa: 14.151107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6588887
• LogD (pH = 7.4): 1.6588886
• Log P: 1.6588887
• Molar Refractivity: 60.2109 cm^3
• Polarizability: 23.615202 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false