1-[(2-chlorophenyl)methyl]-1H-indole-3-carbaldehyde

• ChemBase ID: 26168
• Molecular Formular: C16H12ClNO
• Molecular Mass: 269.72558
• Monoisotopic Mass: 269.06074169
• SMILES: n1(cc(c2c1cccc2)C=O)Cc1c(Cl)cccc1
• Canonical SMILES: O=Cc1cn(c2c1cccc2)Cc1ccccc1Cl
• InChI: InChI=1S/C16H12ClNO/c17-15-7-3-1-5-12(15)9-18-10-13(11-19)14-6-2-4-8-16(14)18/h1-8,10-11H,9H2
• InChIKey: QMPDMKKPNRPZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]indole-3-carbaldehyde
• Synonyms: 1-(2-Chlorobenzyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 90815-00-2
• MDL Number: MFCD01590286
• PubChem SID: 160989475
• PubChem CID: 876126

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.336704
• LogD (pH = 7.4): 4.336704
• Log P: 4.336704
• Molar Refractivity: 78.0426 cm^3
• Polarizability: 30.673214 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