9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-ethyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 204460
• Molecular Formular: C24H29N3O
• Molecular Mass: 375.50656
• Monoisotopic Mass: 375.23106256
• SMILES: [C@]12(N(c3c(C1(C)C)cc(cc3)CC)CC(=O)N2)/C=C/c1ccc(N(C)C)cc1
• Canonical SMILES: CCc1ccc2c(c1)C(C)(C)[C@]1(N2CC(=O)N1)/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C24H29N3O/c1-6-17-9-12-21-20(15-17)23(2,3)24(25-22(28)16-27(21)24)14-13-18-7-10-19(11-8-18)26(4)5/h7-15H,6,16H2,1-5H3,(H,25,28)/b14-13+/t24-/m1/s1
• InChIKey: YYNKLAXNLRKKGI-XIQMRYHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-ethyl-9,9-dimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one
• IUPAC Traditional name: 9a-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-7-ethyl-9,9-dimethyl-1H,3H-imidazolidino[1,2-a]indol-2-one

Database IDs

• PubChem SID: 164260370
• PubChem CID: 1768799

CALCULATED PROPERTIES

• Acid pKa: 11.319496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.467549
• LogD (pH = 7.4): 5.5467944
• Log P: 5.547951
• Molar Refractivity: 117.3476 cm^3
• Polarizability: 43.82265 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds