1-amino-9,9,9a-trimethyl-1H,2H,3H,9H,9aH-imidazolidino[1,2-a]indol-2-one

• ChemBase ID: 185070
• Molecular Formular: C13H17N3O
• Molecular Mass: 231.29358
• Monoisotopic Mass: 231.13716218
• SMILES: C12(N(c3c(C2(C)C)cccc3)CC(=O)N1N)C
• Canonical SMILES: O=C1CN2C(N1N)(C)C(c1c2cccc1)(C)C
• InChI: InChI=1S/C13H17N3O/c1-12(2)9-6-4-5-7-10(9)15-8-11(17)16(14)13(12,15)3/h4-7H,8,14H2,1-3H3
• InChIKey: GTIFKVGTAGFFJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240980
• PubChem CID: 3726410

CALCULATED PROPERTIES

• Acid pKa: 16.60886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8576655
• LogD (pH = 7.4): 1.8647181
• Log P: 1.8648088
• Molar Refractivity: 67.7439 cm^3
• Polarizability: 25.530241 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds