tert-butyl 3-iodo-5-methoxy-1H-indole-1-carboxylate

• ChemBase ID: 78082
• Molecular Formular: C14H16INO3
• Molecular Mass: 373.18621
• Monoisotopic Mass: 373.01749138
• SMILES: n1(c2ccc(cc2c(c1)I)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COc1ccc2c(c1)c(I)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16INO3/c1-14(2,3)19-13(17)16-8-11(15)10-7-9(18-4)5-6-12(10)16/h5-8H,1-4H3
• InChIKey: RWYNBDBUFOORRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-iodo-5-methoxy-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-iodo-5-methoxyindole-1-carboxylate
• Synonyms: tert-Butyl 3-iodo-5-methoxy-1H-indole-1-carboxylate; 3-Iodo-5-methoxy-1H-indole-1-carboxylic acid tert-butyl ester; 3-Iodo-5-methoxy-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 192189-10-9
• MDL Number: MFCD05864763
• PubChem SID: 162042906
• PubChem CID: 10690715

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.836341
• LogD (pH = 7.4): 3.836341
• Log P: 3.836341
• Molar Refractivity: 81.6697 cm^3
• Polarizability: 33.074097 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful

Product Information

• Purity: 95+%