3-[3-({[2-(pyridin-3-yloxy)propyl]amino}methyl)-1H-indol-1-yl]propanamide

• ChemBase ID: 740530
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(cc(c2c1cccc2)CNCC(Oc1cnccc1)C)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCC(Oc1cccnc1)C
• InChI: InChI=1S/C20H24N4O2/c1-15(26-17-5-4-9-22-13-17)11-23-12-16-14-24(10-8-20(21)25)19-7-3-2-6-18(16)19/h2-7,9,13-15,23H,8,10-12H2,1H3,(H2,21,25)
• InChIKey: JIIBTCANHPPLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-({[2-(pyridin-3-yloxy)propyl]amino}methyl)-1H-indol-1-yl]propanamide
• IUPAC Traditional name: 3-[3-({[2-(pyridin-3-yloxy)propyl]amino}methyl)indol-1-yl]propanamide
• Synonyms: 3-[3-({[2-(pyridin-3-yloxy)propyl]amino}methyl)-1H-indol-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.568983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6287351
• LogD (pH = 7.4): -0.48550993
• Log P: 1.6050383
• Molar Refractivity: 100.7095 cm^3
• Polarizability: 40.540726 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.14
• LOG S: -3.6
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 9