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

• ChemBase ID: 217781
• Molecular Formular: C21H21N5O2
• Molecular Mass: 375.42374
• Monoisotopic Mass: 375.16952494
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(NCCc1c[nH]c2c1cccc2)CCCn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C21H21N5O2/c27-20(22-12-11-15-14-23-18-8-3-1-6-16(15)18)10-5-13-26-21(28)17-7-2-4-9-19(17)24-25-26/h1-4,6-9,14,23H,5,10-13H2,(H,22,27)
• InChIKey: WYMMVGJCIURPNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273691
• PubChem CID: 16407776

CALCULATED PROPERTIES

• Acid pKa: 15.29587
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.544947
• LogD (pH = 7.4): 3.5449474
• Log P: 3.5449474
• Molar Refractivity: 110.7898 cm^3
• Polarizability: 41.147717 Å^3
• Polar Surface Area: 89.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds