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

• ChemBase ID: 11002
• Molecular Formular: C13H13N3OS
• Molecular Mass: 259.32682
• Monoisotopic Mass: 259.07793305
• SMILES: c1(c2nc(sc2)N)c([nH]c2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(c1csc(n1)N)c([nH]2)C
• InChI: InChI=1S/C13H13N3OS/c1-7-12(11-6-18-13(14)16-11)9-5-8(17-2)3-4-10(9)15-7/h3-6,15H,1-2H3,(H2,14,16)
• InChIKey: VKPPEJCJEVDLLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01021195
• PubChem SID: 160974309
• PubChem CID: 804958

CALCULATED PROPERTIES

• Acid pKa: 15.032256
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.648041
• LogD (pH = 7.4): 2.6609235
• Log P: 2.6610904
• Molar Refractivity: 72.9037 cm^3
• Polarizability: 29.682337 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false