tert-butyl 3-bromo-4-formyl-1H-indole-1-carboxylate

• ChemBase ID: 59516
• Molecular Formular: C14H14BrNO3
• Molecular Mass: 324.16986
• Monoisotopic Mass: 323.01570531
• SMILES: n1(C(=O)OC(C)(C)C)cc(c2c1cccc2C=O)Br
• Canonical SMILES: O=Cc1cccc2c1c(Br)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H14BrNO3/c1-14(2,3)19-13(18)16-7-10(15)12-9(8-17)5-4-6-11(12)16/h4-8H,1-3H3
• InChIKey: PSTUNHJGXRGWHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-4-formyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-4-formylindole-1-carboxylate
• Synonyms: tert-Butyl 3-bromo-4-formyl-1H-indole-1-carboxylate

Database IDs

• MDL Number: MFCD09881710
• PubChem SID: 162064279
• PubChem CID: 46784524

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5463226
• LogD (pH = 7.4): 3.5463226
• Log P: 3.5463226
• Molar Refractivity: 76.0508 cm^3
• Polarizability: 30.145588 Å^3
• Polar Surface Area: 48.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false