5-methoxy-1-propyl-1H-indole-3-carbaldehyde

• ChemBase ID: 24117
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c12c(c(cn1CCC)C=O)cc(cc2)OC
• Canonical SMILES: CCCn1cc(c2c1ccc(c2)OC)C=O
• InChI: InChI=1S/C13H15NO2/c1-3-6-14-8-10(9-15)12-7-11(16-2)4-5-13(12)14/h4-5,7-9H,3,6H2,1-2H3
• InChIKey: KNBADAAZAKZNQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-propyl-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 5-methoxy-1-propylindole-3-carbaldehyde
• Synonyms: 5-Methoxy-1-propyl-1H-indole-3-carbaldehyde

Database IDs

• MDL Number: MFCD07186534
• PubChem SID: 160987424
• PubChem CID: 3164154

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7298453
• LogD (pH = 7.4): 2.7298453
• Log P: 2.7298453
• Molar Refractivity: 64.361 cm^3
• Polarizability: 25.40934 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false