1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase ID: 222124
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccc2c(c1)OCCO2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21N3O4/c27-22-12-19(23(28)26(22)14-5-6-20-21(11-14)30-10-9-29-20)25-8-7-16-15-3-1-2-4-17(15)24-18(16)13-25/h1-6,11,19,24H,7-10,12-13H2
• InChIKey: GSBKAWJCUVTSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164278034
• PubChem CID: 42648958

CALCULATED PROPERTIES

• Acid pKa: 13.780817
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8908429
• LogD (pH = 7.4): 2.1729128
• Log P: 2.1780083
• Molar Refractivity: 109.8643 cm^3
• Polarizability: 43.570915 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds