7-methyl-2-phenyl-1H-indole-3-carbaldehyde

• ChemBase ID: 311517
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: c1(c([nH]c2c1cccc2C)c1ccccc1)C=O
• Canonical SMILES: O=Cc1c([nH]c2c1cccc2C)c1ccccc1
• InChI: InChI=1S/C16H13NO/c1-11-6-5-9-13-14(10-18)16(17-15(11)13)12-7-3-2-4-8-12/h2-10,17H,1H3
• InChIKey: APEQNVMIKSZZTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-2-phenyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 7-methyl-2-phenyl-1H-indole-3-carbaldehyde
• Synonyms: 7-methyl-2-phenyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 92855-23-7
• MDL Number: MFCD03195635

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.865158
• LogD (pH = 7.4): 3.8651567
• Log P: 3.865158
• Molar Refractivity: 73.7834 cm^3
• Polarizability: 30.32957 Å^3
• Polar Surface Area: 32.86 Å^2