2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 693470
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)N)Cc1c2ccn(c2ccc1)CC
• Canonical SMILES: CCn1ccc2c1cccc2CN1Cc2ccccc2CC1C(=O)N
• InChI: InChI=1S/C21H23N3O/c1-2-23-11-10-18-17(8-5-9-19(18)23)14-24-13-16-7-4-3-6-15(16)12-20(24)21(22)25/h3-11,20H,2,12-14H2,1H3,(H2,22,25)
• InChIKey: BEEHVXRUQDURAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: 2-[(1-ethylindol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: 2-[(1-ethyl-1H-indol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.165195
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.372675
• LogD (pH = 7.4): 2.9536898
• Log P: 3.2412472
• Molar Refractivity: 100.9068 cm^3
• Polarizability: 39.995792 Å^3
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.81
• LOG S: -4.03
• Polar Surface Area: 51.26 Å^2
• Rotatable Bonds: 4