4-(6-methoxy-1H-indol-3-yl)-1,3-thiazol-2-amine

• ChemBase ID: 17410
• Molecular Formular: C12H11N3OS
• Molecular Mass: 245.30024
• Monoisotopic Mass: 245.06228299
• SMILES: c12c(c3nc(sc3)N)c[nH]c1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2c1csc(n1)N
• InChI: InChI=1S/C12H11N3OS/c1-16-7-2-3-8-9(5-14-10(8)4-7)11-6-17-12(13)15-11/h2-6,14H,1H3,(H2,13,15)
• InChIKey: VMQWROWIGUGMDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-1H-indol-3-yl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(6-methoxy-1H-indol-3-yl)-1,3-thiazol-2-amine
• Synonyms: 4-(6-Methoxy-1H-indol-3-yl)-thiazol-2-ylamine; 4-(6-methoxy-1H-indol-3-yl)thiazol-2-amine

Database IDs

• MDL Number: MFCD03848202
• PubChem SID: 160980717
• PubChem CID: 938433

CALCULATED PROPERTIES

• Acid pKa: 14.4958935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.448441
• LogD (pH = 7.4): 2.4613616
• Log P: 2.461529
• Molar Refractivity: 67.754 cm^3
• Polarizability: 27.920164 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