(3aS,10cS)-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H,2H,3H,3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazole-1,3-dione

• ChemBase ID: 183657
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: N1(C(=O)[C@@H]2c3c([nH]c4c3cccc4)CC[C@@H]2C1=O)CC(=O)N1CCCC1
• Canonical SMILES: O=C1N(CC(=O)N2CCCC2)C(=O)[C@@H]2[C@H]1c1c(CC2)[nH]c2c1cccc2
• InChI: InChI=1S/C20H21N3O3/c24-16(22-9-3-4-10-22)11-23-19(25)13-7-8-15-17(18(13)20(23)26)12-5-1-2-6-14(12)21-15/h1-2,5-6,13,18,21H,3-4,7-11H2/t13-,18-/m0/s1
• InChIKey: BHMMXVLPFJSNJD-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,10cS)-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-1H,2H,3H,3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazole-1,3-dione
• IUPAC Traditional name: (3aS,10cS)-2-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazole-1,3-dione

Database IDs

• PubChem SID: 164239567
• PubChem CID: 1127143

CALCULATED PROPERTIES

• Acid pKa: 15.569371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88672245
• LogD (pH = 7.4): 0.88672245
• Log P: 0.88672245
• Molar Refractivity: 96.0203 cm^3
• Polarizability: 37.926624 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds