3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide

• ChemBase ID: 391539
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: n1(c(cc2c1cccc2)C)CCC(=O)NC(c1cnccc1)CC
• Canonical SMILES: CCC(c1cccnc1)NC(=O)CCn1c(C)cc2c1cccc2
• InChI: InChI=1S/C20H23N3O/c1-3-18(17-8-6-11-21-14-17)22-20(24)10-12-23-15(2)13-16-7-4-5-9-19(16)23/h4-9,11,13-14,18H,3,10,12H2,1-2H3,(H,22,24)
• InChIKey: VWMMBRBGGAIRTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methyl-1H-indol-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• IUPAC Traditional name: 3-(2-methylindol-1-yl)-N-[1-(pyridin-3-yl)propyl]propanamide
• Synonyms: 3-(2-methyl-1H-indol-1-yl)-N-(1-pyridin-3-ylpropyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570412
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0040488
• LogD (pH = 7.4): 3.0719163
• Log P: 3.0728729
• Molar Refractivity: 96.0923 cm^3
• Polarizability: 38.288544 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.46
• LOG S: -3.2
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6