1-(4-methoxyphenyl)-4-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione

• ChemBase ID: 681861
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C2c1ncccc1)C(=O)CCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCc2c(C1c1ccccn1)[nH]c1c2cccc1
• InChI: InChI=1S/C27H25N3O3/c1-33-19-11-9-18(10-12-19)24(31)13-14-25(32)30-17-15-21-20-6-2-3-7-22(20)29-26(21)27(30)23-8-4-5-16-28-23/h2-12,16,27,29H,13-15,17H2,1H3
• InChIKey: FPRHQROPSCAWOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxyphenyl)-4-[1-(pyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione
• IUPAC Traditional name: 1-(4-methoxyphenyl)-4-[1-(pyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]butane-1,4-dione
• Synonyms: 1-(4-methoxyphenyl)-4-oxo-4-[1-(2-pyridinyl)-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl]-1-butanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.817747
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4163663
• LogD (pH = 7.4): 3.4217784
• Log P: 3.421848
• Molar Refractivity: 125.9979 cm^3
• Polarizability: 49.76491 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.02
• LOG S: -5.86
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5