1-[(2,4-dichlorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26170
• Molecular Formular: C16H11Cl2NO
• Molecular Mass: 304.17064
• Monoisotopic Mass: 303.02176934
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1c(cc(cc1)Cl)Cl
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C16H11Cl2NO/c17-13-6-5-11(15(18)7-13)8-19-9-12(10-20)14-3-1-2-4-16(14)19/h1-7,9-10H,8H2
• InChIKey: HLTLQNRYXOUOAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4-dichlorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(2,4-dichlorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(2,4-Dichlorobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD01066025
• PubChem SID: 160989477
• PubChem CID: 873071

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9407487
• LogD (pH = 7.4): 4.9407487
• Log P: 4.9407487
• Molar Refractivity: 82.8474 cm^3
• Polarizability: 32.51305 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false