ethyl 2-(5-amino-1H-indol-1-yl)acetate hydrochloride

• ChemBase ID: 266473
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: n1(c2c(cc1)cc(cc2)N)CC(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)Cn1ccc2c1ccc(c2)N.Cl
• InChI: InChI=1S/C12H14N2O2.ClH/c1-2-16-12(15)8-14-6-5-9-7-10(13)3-4-11(9)14;/h3-7H,2,8,13H2,1H3;1H
• InChIKey: FSSDSIKYLMCWMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-amino-1H-indol-1-yl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-(5-aminoindol-1-yl)acetate hydrochloride
• Synonyms: ethyl 2-(5-amino-1H-indol-1-yl)acetate hydrochloride

Database IDs

• MDL Number: MFCD15209677
• PubChem SID: 164322383
• PubChem CID: 47002710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4425607
• LogD (pH = 7.4): 1.4473814
• Log P: 1.4474432
• Molar Refractivity: 62.3439 cm^3
• Polarizability: 24.798828 Å^3
• Polar Surface Area: 57.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 1.897

Product Information

• Purity: 95%