(2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 226260
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(nnnc1)[C@H](C(=O)NCCc1c2c([nH]c1)ccc(c2)OC)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)[C@@H](n1cnnn1)c1ccccc1)c[nH]2
• InChI: InChI=1S/C20H20N6O2/c1-28-16-7-8-18-17(11-16)15(12-22-18)9-10-21-20(27)19(26-13-23-24-25-26)14-5-3-2-4-6-14/h2-8,11-13,19,22H,9-10H2,1H3,(H,21,27)/t19-/m0/s1
• InChIKey: HWGFVGAANYZZLZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: (2S)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-phenyl-2-(1,2,3,4-tetrazol-1-yl)acetamide

Database IDs

• PubChem SID: 164282170
• PubChem CID: 71692218

CALCULATED PROPERTIES

• Acid pKa: 14.909134
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1380827
• LogD (pH = 7.4): 2.138083
• Log P: 2.138083
• Molar Refractivity: 117.6133 cm^3
• Polarizability: 40.864227 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds