2-ethyl-N-(1H-indol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 319281
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1(C(C(=O)NCc2[nH]c3c(c2)cccc3)Cc2c(C1)cccc2)CC
• Canonical SMILES: CCN1Cc2ccccc2CC1C(=O)NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C21H23N3O/c1-2-24-14-17-9-4-3-7-15(17)12-20(24)21(25)22-13-18-11-16-8-5-6-10-19(16)23-18/h3-11,20,23H,2,12-14H2,1H3,(H,22,25)
• InChIKey: QWCOXIRQHBRHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-(1H-indol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-ethyl-N-(1H-indol-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-ethyl-N-(1H-indol-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291476
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4296702
• LogD (pH = 7.4): 2.936687
• Log P: 3.1612482
• Molar Refractivity: 100.7843 cm^3
• Polarizability: 40.0808 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.92
• LOG S: -4.12
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 4