1-(prop-2-yn-1-yl)-1H-indole-3-carbaldehyde

• ChemBase ID: 12965
• Molecular Formular: C12H9NO
• Molecular Mass: 183.20596
• Monoisotopic Mass: 183.06841391
• SMILES: c1ccc2c(c1)n(cc2C=O)CC#C
• Canonical SMILES: C#CCn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H9NO/c1-2-7-13-8-10(9-14)11-5-3-4-6-12(11)13/h1,3-6,8-9H,7H2
• InChIKey: DETIMAFLOAYCBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)indole-3-carbaldehyde
• Synonyms: 1-(2-propyn-1-yl)-1H-indole-3-carbaldehyde; 1-Prop-2-ynyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 173531-53-8
• MDL Number: MFCD02629524
• PubChem SID: 160976272
• PubChem CID: 801531

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2362692
• LogD (pH = 7.4): 2.2362692
• Log P: 2.2362692
• Molar Refractivity: 56.2054 cm^3
• Polarizability: 21.904795 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false