tert-butyl 7-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 291550
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: O=C(n1ccc2c1c(OC)ccc2)OC(C)(C)C
• Canonical SMILES: COc1cccc2c1n(cc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H17NO3/c1-14(2,3)18-13(16)15-9-8-10-6-5-7-11(17-4)12(10)15/h5-9H,1-4H3
• InChIKey: DWMPQAJKVAOOOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 7-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 7-methoxyindole-1-carboxylate
• Synonyms: tert-Butyl 7-methoxy-1H-indole-1-carboxylate

Database IDs

• CAS Number: 1215205-77-8
• MDL Number: MFCD15143582
• PubChem SID: 180677081
• PubChem CID: 49758862

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9073966
• LogD (pH = 7.4): 2.9073966
• Log P: 2.9073966
• Molar Refractivity: 68.3072 cm^3
• Polarizability: 28.009293 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%