N-[2-(1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide

• ChemBase ID: 218622
• Molecular Formular: C19H17N5O2
• Molecular Mass: 347.37058
• Monoisotopic Mass: 347.13822481
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cn1nnc2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H17N5O2/c25-18(12-24-19(26)15-6-2-4-8-17(15)22-23-24)20-10-9-13-11-21-16-7-3-1-5-14(13)16/h1-8,11,21H,9-10,12H2,(H,20,25)
• InChIKey: NPUCLSKUOWWXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)acetamide

Database IDs

• PubChem SID: 164274532
• PubChem CID: 16408575

CALCULATED PROPERTIES

• Acid pKa: 14.898032
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0192733
• LogD (pH = 7.4): 3.0192733
• Log P: 3.0192733
• Molar Refractivity: 101.3354 cm^3
• Polarizability: 37.464096 Å^3
• Polar Surface Area: 89.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds