1-propyl-2,3-dihydro-1H-indole-5-carbaldehyde

• ChemBase ID: 17187
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c12c(cc(cc2)C=O)CCN1CCC
• Canonical SMILES: CCCN1CCc2c1ccc(c2)C=O
• InChI: InChI=1S/C12H15NO/c1-2-6-13-7-5-11-8-10(9-14)3-4-12(11)13/h3-4,8-9H,2,5-7H2,1H3
• InChIKey: YLBBFZCHWQZXGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-2,3-dihydro-1H-indole-5-carbaldehyde
• IUPAC Traditional name: 1-propyl-2,3-dihydroindole-5-carbaldehyde
• Synonyms: 1-Propyl-2,3-dihydro-1H-indole-5-carbaldehyde

Database IDs

• MDL Number: MFCD07186419
• PubChem SID: 160980494
• PubChem CID: 3159655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7102425
• LogD (pH = 7.4): 2.712976
• Log P: 2.7130108
• Molar Refractivity: 59.6528 cm^3
• Polarizability: 21.763514 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false