1-{4-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}pyrrolidin-2-one

• ChemBase ID: 331726
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)CCCN1C(=O)CCC1
• Canonical SMILES: CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C27H31N3O3/c1-2-33-20-13-11-19(12-14-20)27-26-22(21-7-3-4-8-23(21)28-26)15-18-30(27)25(32)10-6-17-29-16-5-9-24(29)31/h3-4,7-8,11-14,27-28H,2,5-6,9-10,15-18H2,1H3
• InChIKey: FCYJXMYSUSVNAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{4-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-4-oxobutyl}pyrrolidin-2-one
• Synonyms: 1-{4-[1-(4-ethoxyphenyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-4-oxobutyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.180313
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.054635
• LogD (pH = 7.4): 3.054635
• Log P: 3.054635
• Molar Refractivity: 128.69 cm^3
• Polarizability: 50.699062 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.04
• LOG S: -5.08
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 5