(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanamide

• ChemBase ID: 226089
• Molecular Formular: C21H21N5O3
• Molecular Mass: 391.42314
• Monoisotopic Mass: 391.16443956
• SMILES: n1(nnc2c(c1=O)cccc2)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](n1nnc3c(c1=O)cccc3)C)c[nH]2
• InChI: InChI=1S/C21H21N5O3/c1-13(26-21(28)16-5-3-4-6-19(16)24-25-26)20(27)22-10-9-14-12-23-18-8-7-15(29-2)11-17(14)18/h3-8,11-13,23H,9-10H2,1-2H3,(H,22,27)/t13-/m0/s1
• InChIKey: MLYPCNFKUIWAHJ-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)propanamide
• IUPAC Traditional name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide

Database IDs

• PubChem SID: 164281999
• PubChem CID: 71692068

CALCULATED PROPERTIES

• Acid pKa: 14.859196
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4303663
• LogD (pH = 7.4): 3.4303663
• Log P: 3.4303663
• Molar Refractivity: 112.2925 cm^3
• Polarizability: 41.82593 Å^3
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds