4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methyl-1,2-dihydroisoquinolin-1-one

• ChemBase ID: 225691
• Molecular Formular: C22H18ClN3O2
• Molecular Mass: 391.85022
• Monoisotopic Mass: 391.10875451
• SMILES: c1(C(=O)N2Cc3c([nH]c4c3cc(cc4)Cl)CC2)cn(c(=O)c2c1cccc2)C
• Canonical SMILES: Clc1ccc2c(c1)c1CN(CCc1[nH]2)C(=O)c1cn(C)c(=O)c2c1cccc2
• InChI: InChI=1S/C22H18ClN3O2/c1-25-11-18(14-4-2-3-5-15(14)21(25)27)22(28)26-9-8-20-17(12-26)16-10-13(23)6-7-19(16)24-20/h2-7,10-11,24H,8-9,12H2,1H3
• InChIKey: XMXVRSLZIRXQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methyl-1,2-dihydroisoquinolin-1-one
• IUPAC Traditional name: 4-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carbonyl}-2-methylisoquinolin-1-one

Database IDs

• PubChem SID: 164281601
• PubChem CID: 71753468

CALCULATED PROPERTIES

• Acid pKa: 15.399248
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8378346
• LogD (pH = 7.4): 2.8378701
• Log P: 2.8378704
• Molar Refractivity: 109.7487 cm^3
• Polarizability: 42.27762 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds