4-(5-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 17086
• Molecular Formular: C12H11N3S
• Molecular Mass: 229.30084
• Monoisotopic Mass: 229.06736837
• SMILES: c1(c2c([nH]c1)ccc(c2)C)c1nc(sc1)N
• Canonical SMILES: Cc1ccc2c(c1)c(c[nH]2)c1csc(n1)N
• InChI: InChI=1S/C12H11N3S/c1-7-2-3-10-8(4-7)9(5-14-10)11-6-16-12(13)15-11/h2-6,14H,1H3,(H2,13,15)
• InChIKey: LUQLNEIWBHDPGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(5-methyl-1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(5-Methyl-1H-indol-3-yl)-thiazol-2-ylamine

Database IDs

• MDL Number: MFCD06600178
• PubChem SID: 160980393
• PubChem CID: 1855460

CALCULATED PROPERTIES

• Acid pKa: 14.789544
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1194713
• LogD (pH = 7.4): 3.1324534
• Log P: 3.1326218
• Molar Refractivity: 66.332 cm^3
• Polarizability: 27.201588 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false