3-[(1H-indol-4-ylmethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 517945
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: N1(C(=O)CCNCc2c3c([nH]cc3)ccc2)c2c(CCC1)cccc2
• Canonical SMILES: O=C(N1CCCc2c1cccc2)CCNCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C21H23N3O/c25-21(24-14-4-7-16-5-1-2-9-20(16)24)11-12-22-15-17-6-3-8-19-18(17)10-13-23-19/h1-3,5-6,8-10,13,22-23H,4,7,11-12,14-15H2
• InChIKey: ZKPIHSBHAPBLED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1H-indol-4-ylmethyl)amino]-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-2H-quinolin-1-yl)-3-[(1H-indol-4-ylmethyl)amino]propan-1-one
• Synonyms: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-(1H-indol-4-ylmethyl)-3-oxopropan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.341171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.010170713
• LogD (pH = 7.4): 1.2317271
• Log P: 3.128178
• Molar Refractivity: 100.4803 cm^3
• Polarizability: 40.070656 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.62
• LOG S: -4.72
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 5