2-(4-chlorophenyl)-1H-indole-3-carbaldehyde

• ChemBase ID: 86061
• Molecular Formular: C15H10ClNO
• Molecular Mass: 255.699
• Monoisotopic Mass: 255.04509163
• SMILES: [nH]1c(c(c2c1cccc2)C=O)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H10ClNO/c16-11-7-5-10(6-8-11)15-13(9-18)12-3-1-2-4-14(12)17-15/h1-9,17H
• InChIKey: LISKDSDZIWRRTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-(4-chlorophenyl)-1H-indole-3-carbaldehyde
• Synonyms: 2-(4-chlorophenyl)-1H-indole-3-carboxaldehyde; 2-(4-chlorophenyl)-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 1217-83-0
• MDL Number: MFCD00047160
• PubChem SID: 162073177
• PubChem CID: 2797336

CALCULATED PROPERTIES

• Acid pKa: 12.540441
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9557812
• LogD (pH = 7.4): 3.9557786
• Log P: 3.9557812
• Molar Refractivity: 73.547 cm^3
• Polarizability: 30.310125 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%