tert-butyl 3-bromo-2-methyl-1H-indole-1-carboxylate

• ChemBase ID: 78109
• Molecular Formular: C14H16BrNO2
• Molecular Mass: 310.18634
• Monoisotopic Mass: 309.03644076
• SMILES: n1(c2ccccc2c(c1C)Br)C(=O)OC(C)(C)C
• Canonical SMILES: Brc1c(C)n(c2c1cccc2)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H16BrNO2/c1-9-12(15)10-7-5-6-8-11(10)16(9)13(17)18-14(2,3)4/h5-8H,1-4H3
• InChIKey: RUAYZSFSPSZYHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-bromo-2-methyl-1H-indole-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-bromo-2-methylindole-1-carboxylate
• Synonyms: tert-Butyl 3-bromo-2-methyl-1H-indole-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-bromo-2-methyl-1H-indole; 3-Bromo-2-methyl-1H-indole, N-BOC protected 98%

Database IDs

• CAS Number: 775305-12-9
• MDL Number: MFCD05864780
• PubChem SID: 162042931
• PubChem CID: 40428561

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.0333815
• LogD (pH = 7.4): 4.0333815
• Log P: 4.0333815
• Molar Refractivity: 74.6165 cm^3
• Polarizability: 29.957691 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant