N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase ID: 226050
• Molecular Formular: C21H18ClN3O2
• Molecular Mass: 379.83952
• Monoisotopic Mass: 379.10875451
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: Clc1ccc2c(c1)c(CCNC(=O)c1cc(=O)n(c3c1cccc3)C)c[nH]2
• InChI: InChI=1S/C21H18ClN3O2/c1-25-19-5-3-2-4-15(19)17(11-20(25)26)21(27)23-9-8-13-12-24-18-7-6-14(22)10-16(13)18/h2-7,10-12,24H,8-9H2,1H3,(H,23,27)
• InChIKey: SFQHUDYPVVLPSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-indol-3-yl)ethyl]-1-methyl-2-oxoquinoline-4-carboxamide

Database IDs

• PubChem SID: 164281960
• PubChem CID: 71692033

CALCULATED PROPERTIES

• Acid pKa: 14.722683
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.0849583
• LogD (pH = 7.4): 3.08497
• Log P: 3.08497
• Molar Refractivity: 106.3721 cm^3
• Polarizability: 41.3749 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds