3-[3-({[(1S)-1-phenylpropyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 523644
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: n1(cc(c2c1cccc2)CN[C@H](c1ccccc1)CC)CCC(=O)N
• Canonical SMILES: CC[C@@H](c1ccccc1)NCc1cn(c2c1cccc2)CCC(=O)N
• InChI: InChI=1S/C21H25N3O/c1-2-19(16-8-4-3-5-9-16)23-14-17-15-24(13-12-21(22)25)20-11-7-6-10-18(17)20/h3-11,15,19,23H,2,12-14H2,1H3,(H2,22,25)/t19-/m0/s1
• InChIKey: NTODVKOPPNYEPZ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[(1S)-1-phenylpropyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[(1S)-1-phenylpropyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[(1S)-1-phenylpropyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.447306
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24918531
• LogD (pH = 7.4): 1.3249965
• Log P: 3.4256566
• Molar Refractivity: 101.4508 cm^3
• Polarizability: 40.824493 Å^3
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.86
• LOG S: -4.09
• Polar Surface Area: 60.05 Å^2
• Rotatable Bonds: 8