ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate hydrochloride

• ChemBase ID: 168399
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: c1(c(cc2c(c1)[nH]c(c2)C(=O)OCC)OC)N.Cl
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)cc(c(c2)N)OC.Cl
• InChI: InChI=1S/C12H14N2O3.ClH/c1-3-17-12(15)10-4-7-5-11(16-2)8(13)6-9(7)14-10;/h4-6,14H,3,13H2,1-2H3;1H
• InChIKey: HIUHNTFVOQPEOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate hydrochloride
• IUPAC Traditional name: ethyl 6-amino-5-methoxy-1H-indole-2-carboxylate hydrochloride
• Synonyms: 6-Amino-5-methoxy-3H-indole-2-carboxylic Acid Ethyl Ester Hydrochloride; Ethyl 6-Amino-5-methoxyindole-2-carboxylate Hydrochloride

Database IDs

• CAS Number: 1189986-62-6
• PubChem SID: 162262531
• PubChem CID: 53413356

CALCULATED PROPERTIES

• Acid pKa: 12.277226
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3625665
• LogD (pH = 7.4): 1.3656521
• Log P: 1.3656967
• Molar Refractivity: 64.9595 cm^3
• Polarizability: 25.452724 Å^3
• Polar Surface Area: 77.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Methanal; Water
• Apperance: Grey Solid