1'-(1H-indol-2-ylmethyl)-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one

• ChemBase ID: 183750
• Molecular Formular: C19H16N2O3
• Molecular Mass: 320.34194
• Monoisotopic Mass: 320.11609238
• SMILES: N1(C(=O)C2(c3c1cccc3)OCCO2)Cc1[nH]c2c(c1)cccc2
• Canonical SMILES: O=C1N(Cc2cc3c([nH]2)cccc3)c2c(C31OCCO3)cccc2
• InChI: InChI=1S/C19H16N2O3/c22-18-19(23-9-10-24-19)15-6-2-4-8-17(15)21(18)12-14-11-13-5-1-3-7-16(13)20-14/h1-8,11,20H,9-10,12H2
• InChIKey: RCOUXSNIRNMQDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1H-indol-2-ylmethyl)-1',2'-dihydrospiro[1,3-dioxolane-2,3'-indole]-2'-one
• IUPAC Traditional name: 1'-(1H-indol-2-ylmethyl)spiro[1,3-dioxolane-2,3'-indole]-2'-one

Database IDs

• PubChem SID: 164239660
• PubChem CID: 928452

CALCULATED PROPERTIES

• Acid pKa: 15.640061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0414274
• LogD (pH = 7.4): 3.0414274
• Log P: 3.0414274
• Molar Refractivity: 88.6914 cm^3
• Polarizability: 35.439518 Å^3
• Polar Surface Area: 54.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds