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

• ChemBase ID: 173270
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1cccc2c1c(c([nH]2)N)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O2/c1-14-10(13)8-6-4-2-3-5-7(6)12-9(8)11/h2-5,12H,11H2,1H3
• InChIKey: XPOFELVXMSSKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-1H-indole-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-1H-indole-3-carboxylate
• Synonyms: 2-Aminoindole-3-carboxylic Acid Methyl Ester; Methyl 2-aminoindole-3-carboxylateSee E898525

Database IDs

• CAS Number: 113772-14-8
• PubChem SID: 164229180
• PubChem CID: 15154323

CALCULATED PROPERTIES

• Acid pKa: 12.40337
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9858485
• LogD (pH = 7.4): 1.985846
• Log P: 1.9858499
• Molar Refractivity: 53.1235 cm^3
• Polarizability: 21.094936 Å^3
• Polar Surface Area: 68.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true