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

• ChemBase ID: 376917
• Molecular Formular: C22H25N3O
• Molecular Mass: 347.4534
• Monoisotopic Mass: 347.19976244
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)C1Cc2ccccc2CN1C)CCn1ccc2c1cccc2
• InChI: InChI=1S/C22H25N3O/c1-23(13-14-25-12-11-17-7-5-6-10-20(17)25)22(26)21-15-18-8-3-4-9-19(18)16-24(21)2/h3-12,21H,13-16H2,1-2H3
• InChIKey: NMMRSUYTWIRJIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7354977
• LogD (pH = 7.4): 3.2077656
• Log P: 3.409039
• Molar Refractivity: 105.428 cm^3
• Polarizability: 41.929863 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.4
• LOG S: -4.64
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 4