1-(3-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-3-oxopropyl)-1,2-dihydropyridin-2-one

• ChemBase ID: 344524
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: c12c([nH]c3c1cc(cc3)Cl)CCN(C2)C(=O)CCn1c(=O)cccc1
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)CCn1ccccc1=O
• InChI: InChI=1S/C19H18ClN3O2/c20-13-4-5-16-14(11-13)15-12-23(9-6-17(15)21-16)19(25)7-10-22-8-2-1-3-18(22)24/h1-5,8,11,21H,6-7,9-10,12H2
• InChIKey: RXYMWHOKVHNLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7544115
• LogD (pH = 7.4): 1.7544115
• Log P: 1.7544115
• Molar Refractivity: 99.143 cm^3
• Polarizability: 38.120647 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.22
• LOG S: -3.69
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 3