3-(1H-indol-3-yl)-2-{[4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazol-5-yl]formamido}propanoic acid

• ChemBase ID: 221578
• Molecular Formular: C20H18N4O3S
• Molecular Mass: 394.44692
• Monoisotopic Mass: 394.10996146
• SMILES: c1(sc(nc1C)n1cccc1)C(=O)NC(C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)c1sc(nc1C)n1cccc1
• InChI: InChI=1S/C20H18N4O3S/c1-12-17(28-20(22-12)24-8-4-5-9-24)18(25)23-16(19(26)27)10-13-11-21-15-7-3-2-6-14(13)15/h2-9,11,16,21H,10H2,1H3,(H,23,25)(H,26,27)
• InChIKey: JRVOGJJUEBCGAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-3-yl)-2-{[4-methyl-2-(1H-pyrrol-1-yl)-1,3-thiazol-5-yl]formamido}propanoic acid
• IUPAC Traditional name: 3-(1H-indol-3-yl)-2-{[4-methyl-2-(pyrrol-1-yl)-1,3-thiazol-5-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164277488
• PubChem CID: 42648846

CALCULATED PROPERTIES

• Acid pKa: 4.2872424
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6720883
• LogD (pH = 7.4): -0.09994488
• Log P: 2.9095
• Molar Refractivity: 115.1268 cm^3
• Polarizability: 40.8709 Å^3
• Polar Surface Area: 100.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds