2-amino-N-[2-(1H-indol-3-yl)ethyl]acetamide hydrochloride

• ChemBase ID: 34081
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)CN.Cl
• Canonical SMILES: NCC(=O)NCCc1c[nH]c2c1cccc2.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c13-7-12(16)14-6-5-9-8-15-11-4-2-1-3-10(9)11;/h1-4,8,15H,5-7,13H2,(H,14,16);1H
• InChIKey: SILAGNZYCBGMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(1H-indol-3-yl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[2-(1H-indol-3-yl)ethyl]acetamide hydrochloride
• Synonyms: 2-Amino-N-[2-(1H-indol-3-yl)ethyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD12026995
• PubChem SID: 160997388
• PubChem CID: 44120517

CALCULATED PROPERTIES

• Acid pKa: 15.719553
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): -2.111892
• LogD (pH = 7.4): -0.42872998
• Log P: 0.3811542
• Molar Refractivity: 63.1764 cm^3
• Polarizability: 25.653936 Å^3
• Polar Surface Area: 70.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false