N-[2-(1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanediamide

• ChemBase ID: 223205
• Molecular Formular: C21H20N4O4
• Molecular Mass: 392.4079
• Monoisotopic Mass: 392.14845514
• SMILES: N1(c2cc(NC(=O)C(=O)NCCc3c[nH]c4c3cccc4)ccc2OCC1=O)C
• Canonical SMILES: O=C1COc2c(N1C)cc(cc2)NC(=O)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H20N4O4/c1-25-17-10-14(6-7-18(17)29-12-19(25)26)24-21(28)20(27)22-9-8-13-11-23-16-5-3-2-4-15(13)16/h2-7,10-11,23H,8-9,12H2,1H3,(H,22,27)(H,24,28)
• InChIKey: ZNHIWOBKNVSXDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanediamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-N'-(4-methyl-3-oxo-2H-1,4-benzoxazin-6-yl)ethanediamide

Database IDs

• PubChem SID: 164279115
• PubChem CID: 49652056

CALCULATED PROPERTIES

• Acid pKa: 11.388924
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.3446138
• LogD (pH = 7.4): 1.3445722
• Log P: 1.3446143
• Molar Refractivity: 107.7719 cm^3
• Polarizability: 41.5636 Å^3
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds