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

• ChemBase ID: 12964
• Molecular Formular: C12H11NO
• Molecular Mass: 185.22184
• Monoisotopic Mass: 185.08406398
• SMILES: n1(cc(c2c1cccc2)C=O)CC=C
• Canonical SMILES: C=CCn1cc(c2c1cccc2)C=O
• InChI: InChI=1S/C12H11NO/c1-2-7-13-8-10(9-14)11-5-3-4-6-12(11)13/h2-6,8-9H,1,7H2
• InChIKey: UFIVJAIYQNRQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-indole-3-carbaldehyde
• IUPAC Traditional name: 1-(prop-2-en-1-yl)indole-3-carbaldehyde
• Synonyms: 1-Allyl-1H-indole-3-carbaldehyde

Database IDs

• CAS Number: 111480-86-5
• MDL Number: MFCD02629520
• PubChem SID: 160976271
• PubChem CID: 801516

CALCULATED PROPERTIES

• LogD (pH = 5.5): 2.7394361
• LogD (pH = 7.4): 2.7394361
• Log P: 2.7394361
• Molar Refractivity: 57.7879 cm^3
• Polarizability: 22.784557 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false