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

• ChemBase ID: 16853
• Molecular Formular: C13H11NO
• Molecular Mass: 197.23254
• Monoisotopic Mass: 197.08406398
• SMILES: c12c(c(c(n1CC#C)C)C=O)cccc2
• Canonical SMILES: C#CCn1c2ccccc2c(c1C)C=O
• InChI: InChI=1S/C13H11NO/c1-3-8-14-10(2)12(9-15)11-6-4-5-7-13(11)14/h1,4-7,9H,8H2,2H3
• InChIKey: IXEINIMITYPXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 842973-82-4
• MDL Number: MFCD04342457
• PubChem SID: 160980160
• PubChem CID: 956160

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4358306
• LogD (pH = 7.4): 2.4358306
• Log P: 2.4358306
• Molar Refractivity: 61.3551 cm^3
• Polarizability: 23.668783 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