2-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide hydrochloride

• ChemBase ID: 34082
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: [nH]1cc(c2c1ccc(c2)OC)CCNC(=O)CN.Cl
• Canonical SMILES: COc1cc2c(CCNC(=O)CN)c[nH]c2cc1.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c1-18-10-2-3-12-11(6-10)9(8-16-12)4-5-15-13(17)7-14;/h2-3,6,8,16H,4-5,7,14H2,1H3,(H,15,17);1H
• InChIKey: ZDPHQBGGDPVCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: 2-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide hydrochloride
• Synonyms: 2-Amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-acetamide hydrochloride

Database IDs

• MDL Number: MFCD00438089
• PubChem SID: 160997389
• PubChem CID: 44120518

CALCULATED PROPERTIES

• Acid pKa: 15.540297
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.2695632
• LogD (pH = 7.4): -0.5864013
• Log P: 0.22348295
• Molar Refractivity: 69.6396 cm^3
• Polarizability: 28.149323 Å^3
• Polar Surface Area: 80.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false