1'-(2-methylprop-2-en-1-yl)-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one

• ChemBase ID: 181904
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: C12(C(=O)N(c3c1cccc3)CC(=C)C)OCCO2
• Canonical SMILES: CC(=C)CN1c2ccccc2C2(C1=O)OCCO2
• InChI: InChI=1S/C14H15NO3/c1-10(2)9-15-12-6-4-3-5-11(12)14(13(15)16)17-7-8-18-14/h3-6H,1,7-9H2,2H3
• InChIKey: DUVZYINUTLCLMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-methylprop-2-en-1-yl)-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one
• IUPAC Traditional name: 1'-(2-methylprop-2-en-1-yl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

Database IDs

• PubChem SID: 164237814
• PubChem CID: 691241

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.272802
• LogD (pH = 7.4): 2.272802
• Log P: 2.272802
• Molar Refractivity: 66.5595 cm^3
• Polarizability: 25.935163 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds