2-chloro-1-phenyl-1H-indole-3-carbaldehyde

• ChemBase ID: 24639
• Molecular Formular: C15H10ClNO
• Molecular Mass: 255.699
• Monoisotopic Mass: 255.04509163
• SMILES: c1(c(c2c(n1c1ccccc1)cccc2)C=O)Cl
• Canonical SMILES: O=Cc1c2ccccc2n(c1Cl)c1ccccc1
• InChI: InChI=1S/C15H10ClNO/c16-15-13(10-18)12-8-4-5-9-14(12)17(15)11-6-2-1-3-7-11/h1-10H
• InChIKey: IOEMMFHEICHTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-phenyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 2-chloro-1-phenylindole-3-carbaldehyde
• Synonyms: 2-Chloro-1-phenyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD02253189
• PubChem SID: 160987946
• PubChem CID: 314793

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.4647
• LogD (pH = 7.4): 3.4647
• Log P: 3.4647
• Molar Refractivity: 83.528 cm^3
• Polarizability: 29.653147 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false