methyl 4-bromo-1H-indole-6-carboxylate

• ChemBase ID: 291766
• Molecular Formular: C10H8BrNO2
• Molecular Mass: 254.08002
• Monoisotopic Mass: 252.9738405
• SMILES: O=C(c1cc2c(c(Br)c1)cc[nH]2)OC
• Canonical SMILES: COC(=O)c1cc(Br)c2c(c1)[nH]cc2
• InChI: InChI=1S/C10H8BrNO2/c1-14-10(13)6-4-8(11)7-2-3-12-9(7)5-6/h2-5,12H,1H3
• InChIKey: BHADJPVQZXGIFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-bromo-1H-indole-6-carboxylate
• IUPAC Traditional name: methyl 4-bromo-1H-indole-6-carboxylate
• Synonyms: Methyl 4-bromo-1H-indole-6-carboxylate; 4-BROMO INDOLE-6-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 882679-96-1
• MDL Number: MFCD03867040
• PubChem SID: 180677297
• PubChem CID: 24728007

CALCULATED PROPERTIES

• Acid pKa: 14.260644
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8442373
• LogD (pH = 7.4): 2.8442373
• Log P: 2.8442373
• Molar Refractivity: 56.7926 cm^3
• Polarizability: 22.715462 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%