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

• ChemBase ID: 223094
• Molecular Formular: C23H21N3O5
• Molecular Mass: 419.42994
• Monoisotopic Mass: 419.14812079
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N3O5/c1-29-14-3-4-17-16(9-14)15-6-7-25(11-18(15)24-17)19-10-22(27)26(23(19)28)13-2-5-20-21(8-13)31-12-30-20/h2-5,8-9,19,24H,6-7,10-12H2,1H3
• InChIKey: ORMPIIZOXIWLNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279004
• PubChem CID: 43865620

CALCULATED PROPERTIES

• Acid pKa: 13.780646
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8501421
• LogD (pH = 7.4): 2.1255069
• Log P: 2.1304379
• Molar Refractivity: 111.137 cm^3
• Polarizability: 44.251446 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds