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

• ChemBase ID: 436620
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: N1(C(Cc2c(C1)cccc2)C(=O)NCCN1c2c(CC1)cccc2)C
• Canonical SMILES: O=C(C1Cc2ccccc2CN1C)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C21H25N3O/c1-23-15-18-8-3-2-7-17(18)14-20(23)21(25)22-11-13-24-12-10-16-6-4-5-9-19(16)24/h2-9,20H,10-15H2,1H3,(H,22,25)
• InChIKey: GSBPNBOGLBZNKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.688805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.456137
• LogD (pH = 7.4): 2.8524907
• Log P: 3.0108573
• Molar Refractivity: 102.2863 cm^3
• Polarizability: 38.8471 Å^3
• Polar Surface Area: 35.58 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: 2.57
• LOG S: -3.84
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4