9H-fluoren-9-ylmethyl 3-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]-1H-indole-1-carboxylate

• ChemBase ID: 300106
• Molecular Formular: C29H22N2O4S
• Molecular Mass: 494.56098
• Monoisotopic Mass: 494.13002819
• SMILES: s1c(nc(c1)C(=O)OCC)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CCOC(=O)c1csc(n1)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H22N2O4S/c1-2-34-28(32)25-17-36-27(30-25)23-15-31(26-14-8-7-13-22(23)26)29(33)35-16-24-20-11-5-3-9-18(20)19-10-4-6-12-21(19)24/h3-15,17,24H,2,16H2,1H3
• InChIKey: ZQNWSUMADTWVPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]-1H-indole-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-[4-(ethoxycarbonyl)-1,3-thiazol-2-yl]indole-1-carboxylate
• Synonyms: 2-(N-Fmoc-3-indolyl)-thiazole-4-carboxylic acid ethyl ester; Ethyl 2-(1-Fmoc-3-indolyl)thiazole-4-carboxylate

Database IDs

• MDL Number: MFCD22988954

CALCULATED PROPERTIES

• Acid pKa: 17.402514
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4266963
• LogD (pH = 7.4): 6.426697
• Log P: 6.426697
• Molar Refractivity: 147.7627 cm^3
• Polarizability: 55.980854 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 7
• 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%