9H-fluoren-9-ylmethyl 3-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1H-indole-1-carboxylate

• ChemBase ID: 300062
• Molecular Formular: C30H24N2O4S
• Molecular Mass: 508.58756
• Monoisotopic Mass: 508.14567826
• SMILES: s1c(nc(c1C(=O)OCC)C)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CCOC(=O)c1sc(nc1C)c1cn(c2c1cccc2)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H24N2O4S/c1-3-35-29(33)27-18(2)31-28(37-27)24-16-32(26-15-9-8-14-23(24)26)30(34)36-17-25-21-12-6-4-10-19(21)20-11-5-7-13-22(20)25/h4-16,25H,3,17H2,1-2H3
• InChIKey: RRACILVOHVVHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]-1H-indole-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-[5-(ethoxycarbonyl)-4-methyl-1,3-thiazol-2-yl]indole-1-carboxylate
• Synonyms: 2-(N-Fmoc-3-indolyl)-4-methylthiazole-5-carboxylic acid ethyl ester; Ethyl 2-(1-Fmoc-3-indolyl)-4-methylthiazole-5-carboxylate

Database IDs

• MDL Number: MFCD22988949

CALCULATED PROPERTIES

• Acid pKa: 17.402514
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.5046544
• LogD (pH = 7.4): 6.5046563
• Log P: 6.5046563
• Molar Refractivity: 152.5103 cm^3
• Polarizability: 57.744823 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%