7-(prop-2-en-1-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 50297
• Molecular Formular: C11H13N
• Molecular Mass: 159.22762
• Monoisotopic Mass: 159.10479942
• SMILES: c12NCCc1cccc2CC=C
• Canonical SMILES: C=CCc1cccc2c1NCC2
• InChI: InChI=1S/C11H13N/c1-2-4-9-5-3-6-10-7-8-12-11(9)10/h2-3,5-6,12H,1,4,7-8H2
• InChIKey: ADQLKFSZGNOWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(prop-2-en-1-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 7-(prop-2-en-1-yl)-2,3-dihydro-1H-indole
• Synonyms: 7-Allylindoline

Database IDs

• MDL Number: MFCD13562913
• PubChem SID: 162055060
• PubChem CID: 15723560

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5732532
• LogD (pH = 7.4): 2.5843399
• Log P: 2.5844831
• Molar Refractivity: 53.8487 cm^3
• Polarizability: 19.670103 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false