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

• ChemBase ID: 418531
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1(cc(c2c1cccc2)CNCCCOc1cnccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCCOc1cccnc1
• InChI: InChI=1S/C20H24N4O2/c21-20(25)8-11-24-15-16(18-6-1-2-7-19(18)24)13-22-10-4-12-26-17-5-3-9-23-14-17/h1-3,5-7,9,14-15,22H,4,8,10-13H2,(H2,21,25)
• InChIKey: COVMGTTWHTVWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 40.54093 Å^3
• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 16.568985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.0169032
• LogD (pH = 7.4): -0.9970877
• Log P: 1.2484231
• Molar Refractivity: 101.1561 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 82.17 Å^2
• Rotatable Bonds: 10
• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -3.67