3-bromo-2-methyl-1H-indole

• ChemBase ID: 259172
• Molecular Formular: C9H8BrN
• Molecular Mass: 210.07052
• Monoisotopic Mass: 208.98401126
• SMILES: c1(c([nH]c2c1cccc2)C)Br
• Canonical SMILES: Cc1[nH]c2c(c1Br)cccc2
• InChI: InChI=1S/C9H8BrN/c1-6-9(10)7-4-2-3-5-8(7)11-6/h2-5,11H,1H3
• InChIKey: NWAYWNCTOHHMNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-1H-indole
• IUPAC Traditional name: 3-bromo-2-methyl-1H-indole
• Synonyms: 3-bromo-2-methyl-1H-indole

Database IDs

• MDL Number: MFCD00982985
• PubChem SID: 164315082
• PubChem CID: 13357741

CALCULATED PROPERTIES

• Acid pKa: 15.338615
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.0403218
• LogD (pH = 7.4): 3.0403218
• Log P: 3.0403218
• Molar Refractivity: 49.917 cm^3
• Polarizability: 19.97079 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 3.718

Product Information

• Purity: 95%