3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one

• ChemBase ID: 491199
• Molecular Formular: C24H21N3O3
• Molecular Mass: 399.44184
• Monoisotopic Mass: 399.15829155
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cc(cc4)OC)CC2)c(=O)[nH]c(cc1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1ccc([nH]c1=O)c1ccccc1
• InChI: InChI=1S/C24H21N3O3/c1-30-16-7-9-21-18(13-16)19-14-27(12-11-22(19)25-21)24(29)17-8-10-20(26-23(17)28)15-5-3-2-4-6-15/h2-10,13,25H,11-12,14H2,1H3,(H,26,28)
• InChIKey: UGTDZAQTXFVXIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{8-methoxy-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-6-phenyl-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-{8-methoxy-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-6-phenyl-1H-pyridin-2-one
• Synonyms: 3-[(8-methoxy-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)carbonyl]-6-phenyl-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.109063
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9391614
• LogD (pH = 7.4): 1.93842
• Log P: 1.9391711
• Molar Refractivity: 116.8781 cm^3
• Polarizability: 44.764572 Å^3
• Polar Surface Area: 74.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.45
• LOG S: -4.2
• Polar Surface Area: 78.19 Å^2
• Rotatable Bonds: 3