4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 228959
• Molecular Formular: C17H13ClF3NO
• Molecular Mass: 339.7394296
• Monoisotopic Mass: 339.06377638
• SMILES: c12c(n(c(c1)C)c1cc(C(F)(F)F)ccc1)CCC(=C2Cl)C=O
• Canonical SMILES: O=CC1=C(Cl)c2c(CC1)n(c(c2)C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13ClF3NO/c1-10-7-14-15(6-5-11(9-23)16(14)18)22(10)13-4-2-3-12(8-13)17(19,20)21/h2-4,7-9H,5-6H2,1H3
• InChIKey: QESFGWICXOZIDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-methyl-1-[3-(trifluoromethyl)phenyl]-6,7-dihydroindole-5-carbaldehyde
• Synonyms: 4-Chloro-2-methyl-1-(3-trifluoromethyl-phenyl)-6,7-dihydro-1H-indole-5-carbaldehyde

Database IDs

• MDL Number: MFCD06327694
• PubChem SID: 164284869
• PubChem CID: 2329623

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7917
• LogD (pH = 7.4): 2.7917
• Log P: 2.7917
• Molar Refractivity: 95.3541 cm^3
• Polarizability: 31.245243 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%