1-(dimethylamino)-2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethyl benzoate

• ChemBase ID: 798686
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(C(=O)OC(Cc2c[nH]c3c2cc(cc3)Cn2ncnc2)N(C)C)ccccc1
• Canonical SMILES: CN(C(Cc1c[nH]c2c1cc(cc2)Cn1cncn1)OC(=O)c1ccccc1)C
• InChI: InChI=1S/C22H23N5O2/c1-26(2)21(29-22(28)17-6-4-3-5-7-17)11-18-12-24-20-9-8-16(10-19(18)20)13-27-15-23-14-25-27/h3-10,12,14-15,21,24H,11,13H2,1-2H3
• InChIKey: GVKJKPIBSKOXPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(dimethylamino)-2-{5-[(1H-1,2,4-triazol-1-yl)methyl]-1H-indol-3-yl}ethyl benzoate
• IUPAC Traditional name: 1-(dimethylamino)-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl benzoate
• Synonyms: n,n-dimethyl-2-(5-(1,2,4-triazol-1-ylmethyl)-1h-indol-3-yl)ethylamine benzoate

Database IDs

• CAS Number: 145202-66-0

CALCULATED PROPERTIES

• Acid pKa: 16.199547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6625905
• LogD (pH = 7.4): 3.6701565
• Log P: 3.6702538
• Molar Refractivity: 124.0946 cm^3
• Polarizability: 43.87838 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%