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

• ChemBase ID: 10846
• Molecular Formular: C14H15N3OS
• Molecular Mass: 273.3534
• Monoisotopic Mass: 273.09358312
• SMILES: c1(c(n(c2c1cc(cc2)OC)C)C)c1nc(sc1)N
• Canonical SMILES: COc1ccc2c(c1)c(c1csc(n1)N)c(n2C)C
• InChI: InChI=1S/C14H15N3OS/c1-8-13(11-7-19-14(15)16-11)10-6-9(18-3)4-5-12(10)17(8)2/h4-7H,1-3H3,(H2,15,16)
• InChIKey: VPDSGUDJGGDJMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00425556
• PubChem SID: 160974153
• PubChem CID: 804956

CALCULATED PROPERTIES

• Acid pKa: 16.656876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.871736
• LogD (pH = 7.4): 2.8846
• Log P: 2.8847663
• Molar Refractivity: 77.8004 cm^3
• Polarizability: 31.44509 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false