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

• ChemBase ID: 228964
• Molecular Formular: C17H16ClNO
• Molecular Mass: 285.76804
• Monoisotopic Mass: 285.09204182
• SMILES: c12c(n(c(c1)C)c1ccc(cc1)C)CCC(=C2Cl)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c(c2)C)c1ccc(cc1)C
• InChI: InChI=1S/C17H16ClNO/c1-11-3-6-14(7-4-11)19-12(2)9-15-16(19)8-5-13(10-20)17(15)18/h3-4,6-7,9-10H,5,8H2,1-2H3
• InChIKey: PKPQSGRCYKNYEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02707495
• PubChem SID: 164284874
• PubChem CID: 2064127

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3761
• LogD (pH = 7.4): 2.3761
• Log P: 2.3761
• Molar Refractivity: 94.4216 cm^3
• Polarizability: 31.96659 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%