N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 225193
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: n1(nnnc1C)c1ccc(C(=O)NCCc2c3c([nH]c2)ccc(c3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)c1ccc(cc1)n1nnnc1C)c[nH]2
• InChI: InChI=1S/C20H20N6O2/c1-13-23-24-25-26(13)16-5-3-14(4-6-16)20(27)21-10-9-15-12-22-19-8-7-17(28-2)11-18(15)19/h3-8,11-12,22H,9-10H2,1-2H3,(H,21,27)
• InChIKey: BUKYQUGLGWSKNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281103
• PubChem CID: 56723749

CALCULATED PROPERTIES

• Acid pKa: 15.192235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1622758
• LogD (pH = 7.4): 2.1622763
• Log P: 2.1622763
• Molar Refractivity: 108.326 cm^3
• Polarizability: 41.244328 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds