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

• ChemBase ID: 84085
• Molecular Formular: C15H10ClNO
• Molecular Mass: 255.699
• Monoisotopic Mass: 255.04509163
• SMILES: [nH]1c(c(c2ccccc12)C=O)c1cccc(c1)Cl
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2)c1cccc(c1)Cl
• InChI: InChI=1S/C15H10ClNO/c16-11-5-3-4-10(8-11)15-13(9-18)12-6-1-2-7-14(12)17-15/h1-9,17H
• InChIKey: NXBHSITUAMCMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01935649
• PubChem SID: 162071201
• PubChem CID: 2781422

CALCULATED PROPERTIES

• Acid pKa: 12.499303
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9557812
• LogD (pH = 7.4): 3.9557784
• Log P: 3.9557812
• Molar Refractivity: 73.547 cm^3
• Polarizability: 30.311577 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true