(9aS)-1-ethyl-7,9,9,9a-tetramethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 182241
• Molecular Formular: C16H22N2O
• Molecular Mass: 258.35868
• Monoisotopic Mass: 258.17321333
• SMILES: [C@@]12(N(c3c(C2(C)C)cc(cc3)C)CC(=O)N1CC)C
• Canonical SMILES: CCN1C(=O)CN2[C@]1(C)C(C)(C)c1c2ccc(c1)C
• InChI: InChI=1S/C16H22N2O/c1-6-17-14(19)10-18-13-8-7-11(2)9-12(13)15(3,4)16(17,18)5/h7-9H,6,10H2,1-5H3/t16-/m1/s1
• InChIKey: ZDCUFPUCEPOBCO-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9aS)-1-ethyl-7,9,9,9a-tetramethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: (9aS)-1-ethyl-7,9,9,9a-tetramethyl-3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164238151
• PubChem CID: 927950

CALCULATED PROPERTIES

• Acid pKa: 18.290613
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.25519
• LogD (pH = 7.4): 3.25519
• Log P: 3.25519
• Molar Refractivity: 77.9463 cm^3
• Polarizability: 29.55332 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds