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

• ChemBase ID: 218412
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: n1n(c(=O)c2c(n1)cccc2)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCn1nnc2c(c1=O)cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N5O2/c26-19(21-11-9-14-13-22-17-7-3-1-5-15(14)17)10-12-25-20(27)16-6-2-4-8-18(16)23-24-25/h1-8,13,22H,9-12H2,(H,21,26)
• InChIKey: WEWIVGFGXBOGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274322
• PubChem CID: 4595763

CALCULATED PROPERTIES

• Acid pKa: 15.267312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2562861
• LogD (pH = 7.4): 3.2562861
• Log P: 3.2562861
• Molar Refractivity: 106.0348 cm^3
• Polarizability: 39.30573 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