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

• ChemBase ID: 794269
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n1(cc(c2c1cccc2)CNCCCc1c(O)cccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCCCc1ccccc1O
• InChI: InChI=1S/C21H25N3O2/c22-21(26)11-13-24-15-17(18-8-2-3-9-19(18)24)14-23-12-5-7-16-6-1-4-10-20(16)25/h1-4,6,8-10,15,23,25H,5,7,11-14H2,(H2,22,26)
• InChIKey: MUWFGRSYHUGONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.526289
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3054271
• LogD (pH = 7.4): 0.3555408
• Log P: 2.401381
• Molar Refractivity: 103.8449 cm^3
• Polarizability: 41.30935 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.62
• LOG S: -3.42
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 9