N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 544864
• Molecular Formular: C20H21N3O
• Molecular Mass: 319.40024
• Monoisotopic Mass: 319.16846231
• SMILES: N1(C(C(=O)NCc2cc3c([nH]cc3)cc2)Cc2c(C1)cccc2)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C20H21N3O/c1-23-13-17-5-3-2-4-15(17)11-19(23)20(24)22-12-14-6-7-18-16(10-14)8-9-21-18/h2-10,19,21H,11-13H2,1H3,(H,22,24)
• InChIKey: TWMOYMRBHHKOEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N-(1H-indol-5-ylmethyl)-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N-(1H-indol-5-ylmethyl)-2-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.480865
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3794882
• LogD (pH = 7.4): 2.740213
• Log P: 2.8844392
• Molar Refractivity: 96.1582 cm^3
• Polarizability: 38.232716 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.39
• LOG S: -3.57
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 3