(9aS)-9,9,9a-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 184595
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: [C@@]12(N(c3c(C1(C)C)cccc3)CC(=O)N2)C
• Canonical SMILES: O=C1CN2[C@@](N1)(C)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C13H16N2O/c1-12(2)9-6-4-5-7-10(9)15-8-11(16)14-13(12,15)3/h4-7H,8H2,1-3H3,(H,14,16)/t13-/m0/s1
• InChIKey: ANDVWYQSSJIROH-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-9,9,9a-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: (9aS)-9,9,9a-trimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164240505
• PubChem CID: 928728

CALCULATED PROPERTIES

• Acid pKa: 11.4765625
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.161284
• LogD (pH = 7.4): 2.1612523
• Log P: 2.1612844
• Molar Refractivity: 63.2598 cm^3
• Polarizability: 24.103321 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds