4-[1-(2-methoxyethyl)-1H-indol-3-yl]-1,3-thiazol-2-amine

• ChemBase ID: 18286
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: c1(c2nc(sc2)N)cn(c2c1cccc2)CCOC
• Canonical SMILES: COCCn1cc(c2c1cccc2)c1csc(n1)N
• InChI: InChI=1S/C14H15N3OS/c1-18-7-6-17-8-11(12-9-19-14(15)16-12)10-4-2-3-5-13(10)17/h2-5,8-9H,6-7H2,1H3,(H2,15,16)
• InChIKey: XBLKSMYBVUOZIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-methoxyethyl)-1H-indol-3-yl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[1-(2-methoxyethyl)indol-3-yl]-1,3-thiazol-2-amine
• Synonyms: 4-[1-(2-Methoxy-ethyl)-1H-indol-3-yl]-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD08056149
• PubChem SID: 160981593
• PubChem CID: 6486620

CALCULATED PROPERTIES

• Acid pKa: 16.652142
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7828405
• LogD (pH = 7.4): 2.795734
• Log P: 2.7959008
• Molar Refractivity: 77.231 cm^3
• Polarizability: 31.546684 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false