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

• ChemBase ID: 74545
• Molecular Formular: C16H13NO
• Molecular Mass: 235.28052
• Monoisotopic Mass: 235.09971404
• SMILES: n1(c2c(cccc2)c(c1c1ccccc1)C=O)C
• Canonical SMILES: O=Cc1c(c2ccccc2)n(c2c1cccc2)C
• InChI: InChI=1S/C16H13NO/c1-17-15-10-6-5-9-13(15)14(11-18)16(17)12-7-3-2-4-8-12/h2-11H,1H3
• InChIKey: YJOWMBICANYBLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-phenyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-methyl-2-phenylindole-3-carbaldehyde
• Synonyms: 1-Methyl-2-phenyl-3-formyl indole; 1-Methyl-2-phenylindole-3-carboxaldehyde; 1-Methyl-2-phenyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 1757-72-8
• MDL Number: MFCD00186065
• PubChem SID: 162039464
• PubChem CID: 74468

CALCULATED PROPERTIES

• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5754128
• LogD (pH = 7.4): 3.5754128
• Log P: 3.5754128
• Molar Refractivity: 73.6389 cm^3
• Polarizability: 30.327023 Å^3

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Partition Coefficient: 4.509
• Hydrophobicity(logP): 4.297

Product Information

• Purity: 95%; 95+%; 97%