3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 228961
• Molecular Formular: C17H15BrClNO
• Molecular Mass: 364.6641
• Monoisotopic Mass: 363.00255379
• SMILES: c12c(n(c(c1Br)C)c1ccc(cc1)C)CCC(=C2Cl)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c(c2Br)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H15BrClNO/c1-10-3-6-13(7-4-10)20-11(2)16(18)15-14(20)8-5-12(9-21)17(15)19/h3-4,6-7,9H,5,8H2,1-2H3
• InChIKey: BGVQOLIYNSOCJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 3-bromo-4-chloro-2-methyl-1-(4-methylphenyl)-6,7-dihydroindole-5-carbaldehyde
• Synonyms: 3-Bromo-4-chloro-2-methyl-1-p-tolyl-6,7-dihydro-1H-indole-5-carbaldehyde

Database IDs

• MDL Number: MFCD02707503
• PubChem SID: 164284871
• PubChem CID: 3865739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1679
• LogD (pH = 7.4): 3.1679
• Log P: 3.1679
• Molar Refractivity: 102.0444 cm^3
• Polarizability: 34.689644 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%