2-[(3aS,10cS)-1,3-dioxo-1H,2H,3H,3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazol-2-yl]-N,N-diethylacetamide

• ChemBase ID: 184082
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: N1(C(=O)[C@@H]2c3c([nH]c4c3cccc4)CC[C@@H]2C1=O)CC(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)[C@@H]2[C@H](C1=O)c1c(CC2)[nH]c2c1cccc2)CC
• InChI: InChI=1S/C20H23N3O3/c1-3-22(4-2)16(24)11-23-19(25)13-9-10-15-17(18(13)20(23)26)12-7-5-6-8-14(12)21-15/h5-8,13,18,21H,3-4,9-11H2,1-2H3/t13-,18-/m0/s1
• InChIKey: CRBIAHFYKVJFNL-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3aS,10cS)-1,3-dioxo-1H,2H,3H,3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazol-2-yl]-N,N-diethylacetamide
• IUPAC Traditional name: 2-[(3aS,10cS)-1,3-dioxo-3aH,4H,5H,6H,10cH-pyrrolo[3,4-c]carbazol-2-yl]-N,N-diethylacetamide

Database IDs

• PubChem SID: 164239992
• PubChem CID: 11872728

CALCULATED PROPERTIES

• Acid pKa: 15.569505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1945409
• LogD (pH = 7.4): 1.1945409
• Log P: 1.1945409
• Molar Refractivity: 97.9765 cm^3
• Polarizability: 38.653793 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Cis/Trans 3:1
• Classification: Rare Derivatives of Natural Compounds