tert-butyl 3-(3-methoxy-3-oxopropyl)-1H-indole-1-carboxylate

• ChemBase ID: 811125
• Molecular Formular: C17H21NO4
• Molecular Mass: 303.35294
• Monoisotopic Mass: 303.14705816
• SMILES: c1c(c2ccccc2n1C(=O)OC(C)(C)C)CCC(=O)OC
• Canonical SMILES: COC(=O)CCc1cn(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H21NO4/c1-17(2,3)22-16(20)18-11-12(9-10-15(19)21-4)13-7-5-6-8-14(13)18/h5-8,11H,9-10H2,1-4H3
• InChIKey: URYXTMKVVGMDGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3-methoxy-3-oxopropyl)-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3-methoxy-3-oxopropyl)indole-1-carboxylate
• Synonyms: 3-(2-METHOXYCARBONYL-ETHYL)-INDOLE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 253605-13-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2932787
• LogD (pH = 7.4): 3.2932787
• Log P: 3.2932787
• Molar Refractivity: 82.5217 cm^3
• Polarizability: 33.611305 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%