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

• ChemBase ID: 184233
• Molecular Formular: C18H21N3O2
• Molecular Mass: 311.37824
• Monoisotopic Mass: 311.16337693
• SMILES: N1(C(=O)[C@@H]2c3c([nH]c4c3cccc4)CC[C@@H]2C1=O)CCN(C)C
• Canonical SMILES: CN(CCN1C(=O)[C@@H]2[C@H](C1=O)c1c(CC2)[nH]c2c1cccc2)C
• InChI: InChI=1S/C18H21N3O2/c1-20(2)9-10-21-17(22)12-7-8-14-15(16(12)18(21)23)11-5-3-4-6-13(11)19-14/h3-6,12,16,19H,7-10H2,1-2H3/t12-,16-/m0/s1
• InChIKey: NRZQDZVEMNHFBV-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240143
• PubChem CID: 11872765

CALCULATED PROPERTIES

• Acid pKa: 15.5801115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5141976
• LogD (pH = 7.4): 0.23265845
• Log P: 1.3811767
• Molar Refractivity: 88.7982 cm^3
• Polarizability: 35.29526 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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