N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 225594
• Molecular Formular: C21H19N3O3
• Molecular Mass: 361.39386
• Monoisotopic Mass: 361.14264148
• SMILES: c1(C(=O)Nc2c3ccn(c3ccc2)CCOC)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COCCn1ccc2c1cccc2NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H19N3O3/c1-27-12-11-24-10-9-15-18(7-4-8-19(15)24)23-21(26)16-13-20(25)22-17-6-3-2-5-14(16)17/h2-10,13H,11-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: CGKPUVAKRHYPSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-methoxyethyl)-1H-indol-4-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[1-(2-methoxyethyl)indol-4-yl]-2-oxo-1H-quinoline-4-carboxamide

Database IDs

• PubChem SID: 164281504
• PubChem CID: 71753379

CALCULATED PROPERTIES

• Acid pKa: 12.80555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.797994
• LogD (pH = 7.4): 2.7979925
• Log P: 2.797994
• Molar Refractivity: 106.5824 cm^3
• Polarizability: 40.11768 Å^3
• Polar Surface Area: 72.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds