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

• ChemBase ID: 217998
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: n1(nnc2c(c1=O)cccc2)C(C(=O)NCCc1c[nH]c2c1cccc2)C(C)C
• Canonical SMILES: CC(C(n1nnc2c(c1=O)cccc2)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H23N5O2/c1-14(2)20(27-22(29)17-8-4-6-10-19(17)25-26-27)21(28)23-12-11-15-13-24-18-9-5-3-7-16(15)18/h3-10,13-14,20,24H,11-12H2,1-2H3,(H,23,28)
• InChIKey: ZDNBSOUWFJZXPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273908
• PubChem CID: 16407984

CALCULATED PROPERTIES

• Acid pKa: 15.003822
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.475533
• LogD (pH = 7.4): 4.475533
• Log P: 4.475533
• Molar Refractivity: 114.8249 cm^3
• Polarizability: 42.989952 Å^3
• Polar Surface Area: 89.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds