N-[2-(6-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)butanamide

• ChemBase ID: 219195
• Molecular Formular: C23H25N5O3
• Molecular Mass: 419.4763
• Monoisotopic Mass: 419.19573969
• SMILES: n1(nnc2c(c1=O)cccc2)C(C(=O)NCCc1c2c([nH]c1)cc(cc2)OC)C(C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]cc2CCNC(=O)C(n1nnc2c(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C23H25N5O3/c1-14(2)21(28-23(30)18-6-4-5-7-19(18)26-27-28)22(29)24-11-10-15-13-25-20-12-16(31-3)8-9-17(15)20/h4-9,12-14,21,25H,10-11H2,1-3H3,(H,24,29)
• InChIKey: ZJJOUYOXTNQBKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-methoxy-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-(6-methoxy-1H-indol-3-yl)ethyl]-3-methyl-2-(4-oxo-1,2,3-benzotriazin-3-yl)butanamide

Database IDs

• PubChem SID: 164275105
• PubChem CID: 16409110

CALCULATED PROPERTIES

• Acid pKa: 14.891734
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.3178616
• LogD (pH = 7.4): 4.3178616
• Log P: 4.3178616
• Molar Refractivity: 121.2881 cm^3
• Polarizability: 45.506382 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds