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

• ChemBase ID: 222604
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc2c(OCCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C24H23N3O5/c1-30-15-3-4-18-17(11-15)16-6-7-26(13-19(16)25-18)20-12-23(28)27(24(20)29)14-2-5-21-22(10-14)32-9-8-31-21/h2-5,10-11,20,25H,6-9,12-13H2,1H3
• InChIKey: NKHOBZSGIXRIAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278514
• PubChem CID: 42649047

CALCULATED PROPERTIES

• Acid pKa: 13.781257
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7391586
• LogD (pH = 7.4): 2.015385
• Log P: 2.020337
• Molar Refractivity: 116.3275 cm^3
• Polarizability: 46.093136 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds