1,2-diphenyl-1H-indole-3-carbaldehyde

• ChemBase ID: 228968
• Molecular Formular: C21H15NO
• Molecular Mass: 297.3499
• Monoisotopic Mass: 297.11536411
• SMILES: n1(c(c(c2c1cccc2)C=O)c1ccccc1)c1ccccc1
• Canonical SMILES: O=Cc1c2ccccc2n(c1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H15NO/c23-15-19-18-13-7-8-14-20(18)22(17-11-5-2-6-12-17)21(19)16-9-3-1-4-10-16/h1-15H
• InChIKey: VSWUURYDUFEIQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diphenyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1,2-diphenylindole-3-carbaldehyde
• Synonyms: 1,2-Diphenyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 29329-99-5
• MDL Number: MFCD00629119
• PubChem SID: 164284878
• PubChem CID: 121813

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7805
• LogD (pH = 7.4): 4.7805
• Log P: 4.7805
• Molar Refractivity: 103.7358 cm^3
• Polarizability: 38.9591 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 6.181

Product Information

• Purity: 95%