3-methoxy-N-[2-(1-methyl-1H-indole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide

• ChemBase ID: 700744
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCOC)c3)cn(c2c1cccc2)C
• Canonical SMILES: COCCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H25N3O3/c1-25-15-20(19-5-3-4-6-21(19)25)23(28)26-11-9-16-7-8-18(13-17(16)14-26)24-22(27)10-12-29-2/h3-8,13,15H,9-12,14H2,1-2H3,(H,24,27)
• InChIKey: MMJALTCXXAPMOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[2-(1-methyl-1H-indole-3-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]propanamide
• IUPAC Traditional name: 3-methoxy-N-[2-(1-methylindole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanamide
• Synonyms: 3-methoxy-N-{2-[(1-methyl-1H-indol-3-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.990708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6586394
• LogD (pH = 7.4): 2.6586394
• Log P: 2.6586394
• Molar Refractivity: 114.851 cm^3
• Polarizability: 43.770454 Å^3
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.52
• LOG S: -3.35
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 5