N-[3-(1H-indol-1-yl)propyl]-3-propanamidobenzamide

• ChemBase ID: 366562
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: n1(ccc2c1cccc2)CCCNC(=O)c1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)C(=O)NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C21H23N3O2/c1-2-20(25)23-18-9-5-8-17(15-18)21(26)22-12-6-13-24-14-11-16-7-3-4-10-19(16)24/h3-5,7-11,14-15H,2,6,12-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: ZCODJZGLBKKZDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-indol-1-yl)propyl]-3-propanamidobenzamide
• IUPAC Traditional name: N-[3-(indol-1-yl)propyl]-3-propanamidobenzamide
• Synonyms: N-[3-(1H-indol-1-yl)propyl]-3-(propionylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7839
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.169927
• LogD (pH = 7.4): 3.169927
• Log P: 3.1699271
• Molar Refractivity: 104.4606 cm^3
• Polarizability: 40.21724 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.57
• LOG S: -4.8
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 7