1-(prop-2-yn-1-yl)-1H-indole

• ChemBase ID: 271518
• Molecular Formular: C11H9N
• Molecular Mass: 155.19586
• Monoisotopic Mass: 155.07349929
• SMILES: n1(ccc2c1cccc2)CC#C
• Canonical SMILES: C#CCn1ccc2c1cccc2
• InChI: InChI=1S/C11H9N/c1-2-8-12-9-7-10-5-3-4-6-11(10)12/h1,3-7,9H,8H2
• InChIKey: YOQSGKCJBGEXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-1H-indole
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)indole
• Synonyms: 1-(prop-2-yn-1-yl)-1H-indole

Database IDs

• MDL Number: MFCD09263947
• PubChem SID: 164327428
• PubChem CID: 12594456

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.523767
• LogD (pH = 7.4): 2.523767
• Log P: 2.523767
• Molar Refractivity: 49.6214 cm^3
• Polarizability: 20.083984 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 2.698

Product Information

• Purity: 95%