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

• ChemBase ID: 745858
• Molecular Formular: C23H25N5O
• Molecular Mass: 387.4775
• Monoisotopic Mass: 387.20591045
• SMILES: n1(cc(c2c1cccc2)CNC(Cn1cncc1)c1ccccc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNC(c1ccccc1)Cn1cncc1
• InChI: InChI=1S/C23H25N5O/c24-23(29)10-12-28-15-19(20-8-4-5-9-22(20)28)14-26-21(16-27-13-11-25-17-27)18-6-2-1-3-7-18/h1-9,11,13,15,17,21,26H,10,12,14,16H2,(H2,24,29)
• InChIKey: JTTWJTMKJRSNSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.44639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.9169313
• LogD (pH = 7.4): 0.9720396
• Log P: 2.4532533
• Molar Refractivity: 114.1187 cm^3
• Polarizability: 45.26875 Å^3
• Polar Surface Area: 77.87 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.83
• LOG S: -3.59
• Polar Surface Area: 77.87 Å^2
• Rotatable Bonds: 9