9H-fluoren-9-ylmethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-1H-indole-1-carboxylate

• ChemBase ID: 300194
• Molecular Formular: C30H24N2O4S
• Molecular Mass: 508.58756
• Monoisotopic Mass: 508.14567826
• SMILES: s1c(ncc1CC(=O)OCC)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CCOC(=O)Cc1cnc(s1)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H24N2O4S/c1-2-35-28(33)15-19-16-31-29(37-19)25-17-32(27-14-8-7-13-24(25)27)30(34)36-18-26-22-11-5-3-9-20(22)21-10-4-6-12-23(21)26/h3-14,16-17,26H,2,15,18H2,1H3
• InChIKey: QXGUFGBDPHXLPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]-1H-indole-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-[5-(2-ethoxy-2-oxoethyl)-1,3-thiazol-2-yl]indole-1-carboxylate
• Synonyms: Ethyl 2-(1-Fmoc-3-indolyl)thiazole-4-acetate

Database IDs

• MDL Number: MFCD22988972

CALCULATED PROPERTIES

• Acid pKa: 17.399555
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1533136
• LogD (pH = 7.4): 6.1534495
• Log P: 6.1534514
• Molar Refractivity: 151.9702 cm^3
• Polarizability: 57.830597 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%