methyl 3-amino-5-methyl-1H-indole-2-carboxylate

• ChemBase ID: 13181
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1cc2c(cc1C)c(c([nH]2)C(=O)OC)N
• Canonical SMILES: COC(=O)c1[nH]c2c(c1N)cc(cc2)C
• InChI: InChI=1S/C11H12N2O2/c1-6-3-4-8-7(5-6)9(12)10(13-8)11(14)15-2/h3-5,13H,12H2,1-2H3
• InChIKey: UMTRNZODNOATRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-5-methyl-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 3-amino-5-methyl-1H-indole-2-carboxylate
• Synonyms: 3-Amino-5-methyl-1H-indole-2-carboxylic acid methyl ester

Database IDs

• MDL Number: MFCD03446210
• PubChem SID: 160976488
• PubChem CID: 796237

CALCULATED PROPERTIES

• Acid pKa: 14.4487915
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3299813
• LogD (pH = 7.4): 2.3299813
• Log P: 2.3299813
• Molar Refractivity: 58.7889 cm^3
• Polarizability: 22.863592 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false