3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1H-indole

• ChemBase ID: 181786
• Molecular Formular: C13H15NO2
• Molecular Mass: 217.2637
• Monoisotopic Mass: 217.11027873
• SMILES: c1(c[nH]c2c1cccc2)CC1(OCCO1)C
• Canonical SMILES: CC1(OCCO1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C13H15NO2/c1-13(15-6-7-16-13)8-10-9-14-12-5-3-2-4-11(10)12/h2-5,9,14H,6-8H2,1H3
• InChIKey: LMINDIHGKUVBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1H-indole
• IUPAC Traditional name: 3-[(2-methyl-1,3-dioxolan-2-yl)methyl]-1H-indole

Database IDs

• PubChem SID: 164237696
• PubChem CID: 927778

CALCULATED PROPERTIES

• Acid pKa: 16.647652
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3631847
• LogD (pH = 7.4): 2.3631847
• Log P: 2.3631847
• Molar Refractivity: 62.4109 cm^3
• Polarizability: 25.327106 Å^3
• Polar Surface Area: 34.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds